ethyl 3-[(2-ethoxy-2-oxoethyl)amino]propanoate

• ChemBase ID: 54129
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(NCCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CNCCC(=O)OCC
• InChI: InChI=1S/C9H17NO4/c1-3-13-8(11)5-6-10-7-9(12)14-4-2/h10H,3-7H2,1-2H3
• InChIKey: JHFQLFGNGSHVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-ethoxy-2-oxoethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(2-ethoxy-2-oxoethyl)amino]propanoate
• Synonyms: Ethyl 3-(ethoxycarbonylmethylamino)propionate

Database IDs

• MDL Number: MFCD08729298
• PubChem SID: 162058892
• PubChem CID: 281012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.496231
• LogD (pH = 7.4): -0.0062408503
• Log P: 0.0055049025
• Molar Refractivity: 50.5974 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%