methyl (2S)-2-phenyl-2-(trifluoroacetamido)acetate

• ChemBase ID: 139021
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-18-9(16)8(7-5-3-2-4-6-7)15-10(17)11(12,13)14/h2-6,8H,1H3,(H,15,17)/t8-/m0/s1
• InChIKey: UZPZHEHQDFPRST-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-phenyl-2-(trifluoroacetamido)acetate
• IUPAC Traditional name: methyl (2S)-2-phenyl-2-(trifluoroacetamido)acetate
• Synonyms: (S)-(+)-2-Phenyl-N-(trifluoroacetyl)glycine methyl ester; (S)-(+)-2-苯基-N-(三氟乙酰基)甘氨酸甲酯

Database IDs

• CAS Number: 145513-97-9
• MDL Number: MFCD00192398
• PubChem SID: 162233272
• PubChem CID: 22831471

CALCULATED PROPERTIES

• Acid pKa: 5.028544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4145589
• LogD (pH = 7.4): 0.95713264
• Log P: 1.8860232
• Molar Refractivity: 55.5844 cm^3
• Polarizability: 21.020792 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80 °C(lit.)
• Optical Rotation: [α]20/D +196°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(NHCOCF3)CO2CH3