ethyl 2-propanamidoacetate

• ChemBase ID: 284083
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NCC(=O)OCC)CC
• Canonical SMILES: CCOC(=O)CNC(=O)CC
• InChI: InChI=1S/C7H13NO3/c1-3-6(9)8-5-7(10)11-4-2/h3-5H2,1-2H3,(H,8,9)
• InChIKey: XKFRTCBBCLBPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-propanamidoacetate
• IUPAC Traditional name: ethyl 2-propanamidoacetate
• Synonyms: ethyl 2-propanamidoacetate

Database IDs

• MDL Number: MFCD01343718
• PubChem SID: 180669614
• PubChem CID: 3320103

CALCULATED PROPERTIES

• Acid pKa: 12.778971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12539117
• LogD (pH = 7.4): -0.1253927
• Log P: -0.1253911
• Molar Refractivity: 39.5918 cm^3
• Polarizability: 15.661511 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%