benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate

• ChemBase ID: 813430
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N(C(=O)OCc1ccccc1)(C)[C@@H](CN1CCCC1)CO
• Canonical SMILES: OC[C@@H](N(C(=O)OCc1ccccc1)C)CN1CCCC1
• InChI: InChI=1S/C16H24N2O3/c1-17(15(12-19)11-18-9-5-6-10-18)16(20)21-13-14-7-3-2-4-8-14/h2-4,7-8,15,19H,5-6,9-13H2,1H3/t15-/m0/s1
• InChIKey: CQVKXKBHQQPCCC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate
• Synonyms: (S)-(1-HYDROXYMETHYL-2-PYRROLIDIN-1-YL-ETHYL)-METHYL-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 675602-76-3

CALCULATED PROPERTIES

• Acid pKa: 15.050202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2664564
• LogD (pH = 7.4): 0.49446145
• Log P: 1.5549351
• Molar Refractivity: 82.0181 cm^3
• Polarizability: 32.058506 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%