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

• ChemBase ID: 799931
• Molecular Formular: C16H21BrFNO2
• Molecular Mass: 358.2458432
• Monoisotopic Mass: 357.07396914
• SMILES: N1(C[C@H]([C@H](C1)c1cc(ccc1)F)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1cccc(c1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21BrFNO2/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: DJGNPMYTEPCTGC-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260613-43-1

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.647529
• LogD (pH = 7.4): 3.647529
• Log P: 3.647529
• Molar Refractivity: 84.3485 cm^3
• Polarizability: 32.337444 Å^3

PROPERTIES

Product Information

• Purity: >97%ee