1,3-diethyl 2-(2,2,2-trichloro-1-acetamidoethyl)propanedioate

• ChemBase ID: 81981
• Molecular Formular: C11H16Cl3NO5
• Molecular Mass: 348.60744
• Monoisotopic Mass: 347.00940566
• SMILES: N(C(C(C(=O)OCC)C(=O)OCC)C(Cl)(Cl)Cl)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(C(Cl)(Cl)Cl)NC(=O)C)C(=O)OCC
• InChI: InChI=1S/C11H16Cl3NO5/c1-4-19-9(17)7(10(18)20-5-2)8(11(12,13)14)15-6(3)16/h7-8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: AERLULZTQPTSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,2,2-trichloro-1-acetamidoethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,2,2-trichloro-1-acetamidoethyl)propanedioate
• Synonyms: diethyl 2-[1-(acetylamino)-2,2,2-trichloroethyl]malonate

Database IDs

• MDL Number: MFCD00422114
• PubChem SID: 162069100
• PubChem CID: 2777983

CALCULATED PROPERTIES

• Acid pKa: 9.8954935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2833742
• LogD (pH = 7.4): 1.2821625
• Log P: 1.2833898
• Molar Refractivity: 75.0984 cm^3
• Polarizability: 29.639248 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true