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

• ChemBase ID: 800027
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: N1(C[C@@H]([C@H](C1)c1ccc(cc1)Br)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1ccc(cc1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-12(8-18)14(10-19)11-4-6-13(17)7-5-11/h4-7,12,14H,8-10,18H2,1-3H3/t12-,14+/m0/s1
• InChIKey: VBMYDVCHLWIUSO-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260594-90-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37176743
• LogD (pH = 7.4): 0.4728773
• Log P: 2.6266105
• Molar Refractivity: 87.3779 cm^3
• Polarizability: 34.186596 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee