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

• ChemBase ID: 56143
• Molecular Formular: C12H10F3NO3
• Molecular Mass: 273.2079096
• Monoisotopic Mass: 273.06127785
• SMILES: N1(c2cccc(c2)C(F)(F)F)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NO3/c13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17/h1-3,5,7H,4,6H2,(H,18,19)
• InChIKey: LCRHVZDPBWDWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665765
• PubChem SID: 162060906
• PubChem CID: 2775915

CALCULATED PROPERTIES

• Acid pKa: 3.9086528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.038830537
• LogD (pH = 7.4): -1.6505737
• Log P: 1.5585257
• Molar Refractivity: 58.9918 cm^3
• Polarizability: 21.884064 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%