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

• ChemBase ID: 808972
• Molecular Formular: C17H26BrN3O2
• Molecular Mass: 384.31124
• Monoisotopic Mass: 383.12083909
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1cc(ccc1)Br
• Canonical SMILES: NCC(c1cccc(c1)Br)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20-14-7-8-21(11-14)15(10-19)12-5-4-6-13(18)9-12/h4-6,9,14-15H,7-8,10-11,19H2,1-3H3,(H,20,22)
• InChIKey: GWDHQNZKRBNVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-05-5

CALCULATED PROPERTIES

• Acid pKa: 13.981323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34974945
• LogD (pH = 7.4): 1.063231
• Log P: 2.589494
• Molar Refractivity: 95.2329 cm^3
• Polarizability: 37.54225 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%