(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 800066
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: N1C[C@H]([C@@H](C1)c1c(cccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1
• InChIKey: CDBDQHBPLLUGEZ-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4R)-4-(2-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1049978-59-7

CALCULATED PROPERTIES

• Acid pKa: 3.241064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5052592
• LogD (pH = 7.4): -0.5034778
• Log P: -0.5034096
• Molar Refractivity: 58.8606 cm^3
• Polarizability: 22.043726 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee