C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 339.39 | - |
| Boiling Point (Predicted) | 549.8±40.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.318±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 14.53±0.40 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Other Names for this Substance
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 49.6 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 49.6 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 569 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 2.53 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 2.53 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.078 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.078 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 2.3 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 339.39 | ||
| pKa | 14.53±0.40 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 6.35 x 10-13 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.318±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 257.3±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 6 | (1) ACD | |
| H Acceptors | 5 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 7 | (1) ACD | |
| logP | 2.534±0.636 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 339.39 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 70.0 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 549.8±40.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 87.32±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 286.3±27.3 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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