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

• ChemBase ID: 258976
• Molecular Formular: C13H12F3NO3
• Molecular Mass: 287.2344896
• Monoisotopic Mass: 287.07692791
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO3/c14-13(15,16)10-3-1-2-8(4-10)6-17-7-9(12(19)20)5-11(17)18/h1-4,9H,5-7H2,(H,19,20)
• InChIKey: XOXJFGFVNVEYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09816969
• PubChem SID: 164314886
• PubChem CID: 20118479

CALCULATED PROPERTIES

• Acid pKa: 4.1037865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21490979
• LogD (pH = 7.4): -1.4715153
• Log P: 1.6250403
• Molar Refractivity: 63.8268 cm^3
• Polarizability: 23.684633 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%