tert-butyl N-{1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidin-3-yl}carbamate

• ChemBase ID: 808979
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)Cl
• Canonical SMILES: NCC(c1ccc(cc1)Cl)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26ClN3O2/c1-17(2,3)23-16(22)20-14-8-9-21(11-14)15(10-19)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11,19H2,1-3H3,(H,20,22)
• InChIKey: PVHYSIRBQBWLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidin-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidin-3-yl}carbamate
• Synonyms: 3-N-BOC-AMINO-1-[2-AMINO-1-(4-CHLORO-PHENYL)-ETHYL]-PYRROLIDINE

Database IDs

• CAS Number: 886365-23-7

CALCULATED PROPERTIES

• Acid pKa: 14.043514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58392495
• LogD (pH = 7.4): 0.8847111
• Log P: 2.4247859
• Molar Refractivity: 92.4149 cm^3
• Polarizability: 36.672485 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%