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

• ChemBase ID: 799903
• Molecular Formular: C16H22BrNO2
• Molecular Mass: 340.25538
• Monoisotopic Mass: 339.08339095
• SMILES: N1(C[C@@H]([C@@H](C1)c1ccccc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
• InChIKey: FGJBRSMEBMHCFL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260594-84-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.504827
• LogD (pH = 7.4): 3.504827
• Log P: 3.504827
• Molar Refractivity: 84.1321 cm^3
• Polarizability: 32.56345 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee