ethyl 2-{[(3-cyanophenyl)carbamoyl]amino}acetate

• ChemBase ID: 260081
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C12H13N3O3/c1-2-18-11(16)8-14-12(17)15-10-5-3-4-9(6-10)7-13/h3-6H,2,8H2,1H3,(H2,14,15,17)
• InChIKey: HEUYZQSROCBFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(3-cyanophenyl)carbamoyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(3-cyanophenyl)carbamoyl]amino}acetate
• Synonyms: ethyl 2-{[(3-cyanophenyl)carbamoyl]amino}acetate

Database IDs

• MDL Number: MFCD12197112
• PubChem SID: 164315991
• PubChem CID: 40242583

CALCULATED PROPERTIES

• Acid pKa: 13.148978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93786824
• LogD (pH = 7.4): 0.93786746
• Log P: 0.93786824
• Molar Refractivity: 65.8183 cm^3
• Polarizability: 24.514238 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%