5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 95131
• Molecular Formular: C12H10F3NO3
• Molecular Mass: 273.2079096
• Monoisotopic Mass: 273.06127785
• SMILES: N1(c2ccc(cc2)C(F)(F)F)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NO3/c13-12(14,15)8-1-3-9(4-2-8)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19)
• InChIKey: VUNXBIYPZXEQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00665831
• PubChem SID: 162081781
• PubChem CID: 16228336

CALCULATED PROPERTIES

• Acid pKa: 3.9075503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.039892837
• LogD (pH = 7.4): -1.6511483
• Log P: 1.5585257
• Molar Refractivity: 58.9918 cm^3
• Polarizability: 21.88395 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.604

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%