methyl 4,4,4-trifluoro-3-hydroxy-2-formamido-3-(4-methoxyphenyl)butanoate

• ChemBase ID: 95857
• Molecular Formular: C13H14F3NO5
• Molecular Mass: 321.2491696
• Monoisotopic Mass: 321.08240721
• SMILES: N(C(C(c1ccc(cc1)OC)(C(F)(F)F)O)C(=O)OC)C=O
• Canonical SMILES: O=CNC(C(C(F)(F)F)(c1ccc(cc1)OC)O)C(=O)OC
• InChI: InChI=1S/C13H14F3NO5/c1-21-9-5-3-8(4-6-9)12(20,13(14,15)16)10(17-7-18)11(19)22-2/h3-7,10,20H,1-2H3,(H,17,18)
• InChIKey: YMSFIWDVMABWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,4-trifluoro-3-hydroxy-2-formamido-3-(4-methoxyphenyl)butanoate
• IUPAC Traditional name: methyl 4,4,4-trifluoro-3-hydroxy-2-formamido-3-(4-methoxyphenyl)butanoate
• Synonyms: Methyl 4,4,4-trifluoro-2-(formylamino)-3-hydroxy-3-(4-methoxyphenyl)butanoate

Database IDs

• MDL Number: MFCD00725220
• PubChem SID: 162082506
• PubChem CID: 2780528

CALCULATED PROPERTIES

• Acid pKa: 9.712974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79582894
• LogD (pH = 7.4): 0.79383284
• Log P: 0.79585457
• Molar Refractivity: 67.8491 cm^3
• Polarizability: 26.096838 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true