tert-butyl N-[(3R,4S)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 800017
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1cc(ccc1)Br
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1cccc(c1)Br
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-12(13)10-5-4-6-11(16)7-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: LHNWSBDNCOLGKC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,4S)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R,4S)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3R,4S)-4-(3-bromophenyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 1260594-52-2

CALCULATED PROPERTIES

• Acid pKa: 13.688146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38733515
• LogD (pH = 7.4): 0.3053442
• Log P: 2.832317
• Molar Refractivity: 82.217 cm^3
• Polarizability: 32.359875 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee