tert-butyl (3S,4S)-3-(bromomethyl)-4-(2-bromophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 800003
• Molecular Formular: C16H21Br2NO2
• Molecular Mass: 419.15144
• Monoisotopic Mass: 416.99390292
• SMILES: N1(C[C@H]([C@H](C1)c1c(cccc1)Br)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1ccccc1Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21Br2NO2/c1-16(2,3)21-15(20)19-9-11(8-17)13(10-19)12-6-4-5-7-14(12)18/h4-7,11,13H,8-10H2,1-3H3/t11-,13+/m1/s1
• InChIKey: BITQTQVWHGSGMF-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(2-bromophenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(2-bromophenyl)pyrrolidine-1-carboxylate
• Synonyms: (3R,4S)-tert-butyl 3-(bromomethyl)-4-(2-bromophenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260596-13-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2735796
• LogD (pH = 7.4): 4.2735796
• Log P: 4.2735796
• Molar Refractivity: 91.7549 cm^3
• Polarizability: 35.50036 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee