tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799961
• Molecular Formular: C16H21BrClNO2
• Molecular Mass: 374.70044
• Monoisotopic Mass: 373.0444186
• SMILES: N1(C[C@@H]([C@@H](C1)c1c(cccc1)Cl)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1ccccc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21BrClNO2/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+/m0/s1
• InChIKey: MSQNNTHIMOUAJA-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260596-84-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1088715
• LogD (pH = 7.4): 4.1088715
• Log P: 4.1088715
• Molar Refractivity: 88.9369 cm^3
• Polarizability: 34.502758 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee