ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate

• ChemBase ID: 280311
• Molecular Formular: C9H10F3NO4
• Molecular Mass: 253.1752096
• Monoisotopic Mass: 253.05619247
• SMILES: C1(C(=O)N/C(=C\C(=O)OCC)/C1)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)/C=C/1\NC(=O)C(C1)(O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO4/c1-2-17-6(14)3-5-4-8(16,7(15)13-5)9(10,11)12/h3,16H,2,4H2,1H3,(H,13,15)/b5-3-
• InChIKey: GANCNNHKJHYFKX-HYXAFXHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate
• Synonyms: ethyl (2Z)-[4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate

Database IDs

• MDL Number: MFCD09702330
• PubChem SID: 180665842
• PubChem CID: 43810839

CALCULATED PROPERTIES

• Acid pKa: 9.271342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11010896
• LogD (pH = 7.4): -0.1158307
• Log P: -0.11003552
• Molar Refractivity: 50.7173 cm^3
• Polarizability: 18.719887 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%