2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

• ChemBase ID: 280927
• Molecular Formular: C7H8F3NO3
• Molecular Mass: 211.1385296
• Monoisotopic Mass: 211.04562778
• SMILES: C1(C(=O)NCC(C(F)(F)F)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(CNC1=O)C(F)(F)F
• InChI: InChI=1S/C7H8F3NO3/c8-7(9,10)3-1-4(6(13)14)5(12)11-2-3/h3-4H,1-2H2,(H,11,12)(H,13,14)
• InChIKey: OZSWOKNGCDMVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• Synonyms: 2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10686953
• PubChem SID: 180666458
• PubChem CID: 43431235

CALCULATED PROPERTIES

• Acid pKa: 3.5000746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7625192
• LogD (pH = 7.4): -3.186824
• Log P: 0.2307321
• Molar Refractivity: 38.4031 cm^3
• Polarizability: 14.507011 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.445

Product Information

• Purity: 95%