tert-butyl (3S,4S)-3-(bromomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase ID: 800098
• Molecular Formular: C17H21BrF3NO2
• Molecular Mass: 408.2533496
• Monoisotopic Mass: 407.07077558
• SMILES: N1(C[C@H]([C@H](C1)c1ccc(cc1)C(F)(F)F)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1ccc(cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21BrF3NO2/c1-16(2,3)24-15(23)22-9-12(8-18)14(10-22)11-4-6-13(7-5-11)17(19,20)21/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: MPZWKZUBTRFGAZ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260612-09-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.382675
• LogD (pH = 7.4): 4.382675
• Log P: 4.382675
• Molar Refractivity: 90.1058 cm^3
• Polarizability: 33.880894 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee