methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 41335
• Molecular Formular: C14H15F3N2O4
• Molecular Mass: 332.2751096
• Monoisotopic Mass: 332.09839163
• SMILES: N1(C(=O)Nc2cc(ccc2)C(F)(F)F)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)Nc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)
• InChIKey: FFANPHGIUWHMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: Methyl 4-hydroxy-1-{[3-(trifluoromethyl)anilino]carbonyl}-2-pyrrolidinecarboxylate; Methyl 4-hydroxy-1-{[3-(trifluoromethyl)anilino]-carbonyl}-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD00202782
• PubChem SID: 162046098
• PubChem CID: 2783038

CALCULATED PROPERTIES

• Acid pKa: 13.063354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2965448
• LogD (pH = 7.4): 1.2965438
• Log P: 1.2965448
• Molar Refractivity: 74.8227 cm^3
• Polarizability: 27.589949 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%