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

• ChemBase ID: 800009
• Molecular Formular: C16H21Br2NO2
• Molecular Mass: 419.15144
• Monoisotopic Mass: 416.99390292
• SMILES: N1(C[C@@H]([C@@H](C1)c1cc(ccc1)Br)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1cccc(c1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21Br2NO2/c1-16(2,3)21-15(20)19-9-12(8-17)14(10-19)11-5-4-6-13(18)7-11/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
• InChIKey: NYBNXLFRPLCSKW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260594-63-5

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: 35.49966 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee