1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 275617
• Molecular Formular: C13H12F3NO3
• Molecular Mass: 287.2344896
• Monoisotopic Mass: 287.07692791
• SMILES: C1(C(N(C(=O)C1)C)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C13H12F3NO3/c1-17-10(18)6-9(12(19)20)11(17)7-2-4-8(5-3-7)13(14,15)16/h2-5,9,11H,6H2,1H3,(H,19,20)
• InChIKey: SBYMLSAEAHYTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07379683
• PubChem SID: 164331527
• PubChem CID: 54593778

CALCULATED PROPERTIES

• Acid pKa: 4.090174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26168346
• LogD (pH = 7.4): -1.4202827
• Log P: 1.6848074
• Molar Refractivity: 63.497 cm^3
• Polarizability: 23.684114 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%