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

• ChemBase ID: 799841
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1c(cccc1)Cl
• Canonical SMILES: O=C(N(C(c1ccccc1Cl)CN1CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3
• InChIKey: CWZVLSCPBKADAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3324585
• LogD (pH = 7.4): 4.054382
• Log P: 4.573555
• Molar Refractivity: 105.1432 cm^3
• Polarizability: 41.052044 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%