tert-butyl (3S,4S)-3-(bromomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799955
• Molecular Formular: C16H20BrF2NO2
• Molecular Mass: 376.2363064
• Monoisotopic Mass: 375.06454733
• SMILES: N1(C[C@H]([C@H](C1)c1c(cc(cc1)F)F)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1ccc(cc1F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20BrF2NO2/c1-16(2,3)22-15(21)20-8-10(7-17)13(9-20)12-5-4-11(18)6-14(12)19/h4-6,10,13H,7-9H2,1-3H3/t10-,13+/m1/s1
• InChIKey: LVXKQTNROBPJRO-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260591-81-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7902308
• LogD (pH = 7.4): 3.7902308
• Log P: 3.7902308
• Molar Refractivity: 84.5649 cm^3
• Polarizability: 32.151302 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee