methyl 2-(2-chloroacetamido)-2-[4-(propan-2-yl)phenyl]acetate

• ChemBase ID: 801316
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: O(C(=O)C(c1ccc(cc1)C(C)C)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)C(C)C)C(=O)OC
• InChI: InChI=1S/C14H18ClNO3/c1-9(2)10-4-6-11(7-5-10)13(14(18)19-3)16-12(17)8-15/h4-7,9,13H,8H2,1-3H3,(H,16,17)
• InChIKey: KUQRGYJYOYAVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-2-[4-(propan-2-yl)phenyl]acetate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-2-(4-isopropylphenyl)acetate
• Synonyms: METHYL [(CHLOROACETYL)AMINO](4-ISOPROPYLPHENYL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 9.921964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.536033
• LogD (pH = 7.4): 2.5348926
• Log P: 2.5360475
• Molar Refractivity: 73.5182 cm^3
• Polarizability: 28.806139 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%