5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 256017
• Molecular Formular: C7H8F3NO3
• Molecular Mass: 211.1385296
• Monoisotopic Mass: 211.04562778
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(F)(F)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CC(F)(F)F
• InChI: InChI=1S/C7H8F3NO3/c8-7(9,10)3-11-2-4(6(13)14)1-5(11)12/h4H,1-3H2,(H,13,14)
• InChIKey: PWWZFHSEJSRPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09944063
• PubChem SID: 164311927
• PubChem CID: 24704733

CALCULATED PROPERTIES

• Acid pKa: 3.8005564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7238442
• LogD (pH = 7.4): -3.2843125
• Log P: -0.022185022
• Molar Refractivity: 38.6906 cm^3
• Polarizability: 14.50728 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%