ethyl 2-(2-ethoxy-2-oxoacetamido)acetate

• ChemBase ID: 70306
• Molecular Formular: C8H13NO5
• Molecular Mass: 203.19252
• Monoisotopic Mass: 203.07937252
• SMILES: C(=O)(C(=O)NCC(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)C(=O)OCC
• InChI: InChI=1S/C8H13NO5/c1-3-13-6(10)5-9-7(11)8(12)14-4-2/h3-5H2,1-2H3,(H,9,11)
• InChIKey: WFXMDHFQXBWTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-ethoxy-2-oxoacetamido)acetate
• IUPAC Traditional name: ethyl 2-(2-ethoxy-2-oxoacetamido)acetate
• Synonyms: N-Ethoxycarbonylmethyl-oxalamic acid ethyl ester; Ethyl 2-((2-ethoxy-2-oxoethyl)amino)-2-oxoacetate; ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate

Database IDs

• CAS Number: 29655-79-6
• MDL Number: MFCD00831071
• PubChem SID: 162036029
• PubChem CID: 2779372

CALCULATED PROPERTIES

• Acid pKa: 11.329665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13029802
• LogD (pH = 7.4): -0.13034269
• Log P: -0.13029745
• Molar Refractivity: 46.2775 cm^3
• Polarizability: 18.391727 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%