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

• ChemBase ID: 799979
• Molecular Formular: C16H21BrClNO2
• Molecular Mass: 374.70044
• Monoisotopic Mass: 373.0444186
• SMILES: N1(C[C@H]([C@H](C1)c1cc(ccc1)Cl)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1cccc(c1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21BrClNO2/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-/m1/s1
• InChIKey: PICIEWXMFNOEFN-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260594-69-1

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: 34.500072 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee