(3S,4R)-4-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 702887
• Molecular Formular: C14H15F4NO2
• Molecular Mass: 305.2680128
• Monoisotopic Mass: 305.10389161
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)CCC(F)(F)F
• InChI: InChI=1S/C14H15F4NO2/c15-10-3-1-2-9(6-10)11-7-19(5-4-14(16,17)18)8-12(11)13(20)21/h1-3,6,11-12H,4-5,7-8H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: LNXUDMOYTWKCCR-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.88
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.79

JChem

• Molar Refractivity: 68.2999 cm^3
• Polarizability: 25.511452 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2315881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26506454
• LogD (pH = 7.4): -0.29958645
• Log P: -0.2648437