benzyl N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylcarbamate

• ChemBase ID: 813421
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N(C(=O)OCc1ccccc1)(C)[C@H](CN1C[C@H](CC1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CCN(C1)C[C@@H](N(C(=O)OCc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-22(21(25)26-16-17-8-4-2-5-9-17)20(18-10-6-3-7-11-18)15-23-13-12-19(24)14-23/h2-11,19-20,24H,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: XXJCJEOBWAOPCT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylcarbamate
• IUPAC Traditional name: benzyl N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylcarbamate
• Synonyms: (2'S,3S)-[2-(3-HYDROXYPYRROLIDIN-1-YL)-1-PHENYLETHYL]METHYLCARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 672310-23-5

CALCULATED PROPERTIES

• Acid pKa: 14.847232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31304127
• LogD (pH = 7.4): 2.081415
• Log P: 2.8218126
• Molar Refractivity: 101.6563 cm^3
• Polarizability: 39.807816 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%