(2S)-1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 280352
• Molecular Formular: C9H10F3NO3
• Molecular Mass: 237.1758096
• Monoisotopic Mass: 237.06127785
• SMILES: C(C(=O)/C=C/N1[C@H](C(=O)O)CCC1)(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c10-9(11,12)7(14)3-5-13-4-1-2-6(13)8(15)16/h3,5-6H,1-2,4H2,(H,15,16)/b5-3+/t6-/m0/s1
• InChIKey: CRARUCXWDNEBTJ-QVQDZQDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863464
• PubChem SID: 180665883
• PubChem CID: 5709378

CALCULATED PROPERTIES

• Acid pKa: 2.741647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02768292
• LogD (pH = 7.4): -1.5684825
• Log P: 0.8399633
• Molar Refractivity: 48.9281 cm^3
• Polarizability: 17.76356 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%