1,3-diethyl 2-{2,2,2-trichloro-1-[(methoxycarbonyl)amino]ethyl}propanedioate

• ChemBase ID: 81982
• Molecular Formular: C11H16Cl3NO6
• Molecular Mass: 364.60684
• Monoisotopic Mass: 363.00432028
• SMILES: N(C(C(C(=O)OCC)C(=O)OCC)C(Cl)(Cl)Cl)C(=O)OC
• Canonical SMILES: CCOC(=O)C(C(C(Cl)(Cl)Cl)NC(=O)OC)C(=O)OCC
• InChI: InChI=1S/C11H16Cl3NO6/c1-4-20-8(16)6(9(17)21-5-2)7(11(12,13)14)15-10(18)19-3/h6-7H,4-5H2,1-3H3,(H,15,18)
• InChIKey: SNCKPYPSYRJYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{2,2,2-trichloro-1-[(methoxycarbonyl)amino]ethyl}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{2,2,2-trichloro-1-[(methoxycarbonyl)amino]ethyl}propanedioate
• Synonyms: diethyl 2-{2,2,2-trichloro-1-[(methoxycarbonyl)amino]ethyl}malonate

Database IDs

• MDL Number: MFCD00225731
• PubChem SID: 162069101
• PubChem CID: 2777984

CALCULATED PROPERTIES

• Acid pKa: 10.520633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9026773
• LogD (pH = 7.4): 1.9023895
• Log P: 1.9026809
• Molar Refractivity: 76.722 cm^3
• Polarizability: 30.418169 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true