1,3-diethyl 2-(2-cyanoethyl)-2-acetamidopropanedioate

• ChemBase ID: 815780
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: O(C(=O)C(C(=O)OCC)(CCC#N)NC(=O)C)CC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(NC(=O)C)CCC#N
• InChI: InChI=1S/C12H18N2O5/c1-4-18-10(16)12(7-6-8-13,14-9(3)15)11(17)19-5-2/h4-7H2,1-3H3,(H,14,15)
• InChIKey: UGFIJCPHRLZQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-cyanoethyl)-2-acetamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-cyanoethyl)-2-acetamidopropanedioate
• Synonyms: DIETHYL (ACETYLAMINO)(2-CYANOETHYL)MALONATE

Database IDs

• CAS Number: 5440-42-6

CALCULATED PROPERTIES

• Acid pKa: 10.559069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19134623
• LogD (pH = 7.4): -0.19160952
• Log P: -0.19134286
• Molar Refractivity: 64.9457 cm^3
• Polarizability: 25.569878 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%