benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate

• ChemBase ID: 799839
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N(C(=O)OCc1ccccc1)C)CN1CCCC1
• InChI: InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3
• InChIKey: NKFRUBGRRCMOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• IUPAC Traditional name: benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• Synonyms: [1-(4-Chloro-phenyl)-2-pyrrolidin-1-yl-ethyl]-methyl-carbamic acid benzyl ester

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7938365
• LogD (pH = 7.4): 3.5602531
• Log P: 4.573555
• Molar Refractivity: 105.1432 cm^3
• Polarizability: 41.04684 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%