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

• ChemBase ID: 808977
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NCC(c1ccc(cc1)OCc1ccccc1)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33N3O3/c1-24(2,3)30-23(28)26-20-13-14-27(16-20)22(15-25)19-9-11-21(12-10-19)29-17-18-7-5-4-6-8-18/h4-12,20,22H,13-17,25H2,1-3H3,(H,26,28)
• InChIKey: AYJXZURDIOKQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-19-1

CALCULATED PROPERTIES

• Acid pKa: 14.502774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1599979
• LogD (pH = 7.4): 1.7965953
• Log P: 3.3875432
• Molar Refractivity: 118.6859 cm^3
• Polarizability: 46.919285 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%