(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 266142
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C([C@H]1C[C@H](NC1)C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)3-1-4(5(11)12)10-2-3/h3-4,10H,1-2H2,(H,11,12)/t3-,4-/m0/s1
• InChIKey: GBECQKOJMXNJCV-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14705914
• PubChem SID: 164322052
• PubChem CID: 47003464

CALCULATED PROPERTIES

• Acid pKa: 1.2523323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1622293
• LogD (pH = 7.4): -2.1627057
• Log P: -2.1622295
• Molar Refractivity: 33.3168 cm^3
• Polarizability: 12.827403 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.92

Product Information

• Purity: 95%