ethyl 3-{[3-ethoxy-3-oxo(2H4)propyl](methyl)amino}(2H4)propanoate

• ChemBase ID: 167015
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(OC(=O)CCN(CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CCN(CCC(=O)OCC)C
• InChI: InChI=1S/C11H21NO4/c1-4-15-10(13)6-8-12(3)9-7-11(14)16-5-2/h4-9H2,1-3H3
• InChIKey: OXZUPKSEIKZASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-ethoxy-3-oxo(^2H₄)propyl](methyl)amino}(^2H₄)propanoate
• IUPAC Traditional name: ethyl 3-{[3-ethoxy-3-oxo(^2H₄)propyl](methyl)amino}(^2H₄)propanoate
• Synonyms: N-(3-Ethoxy-3-oxopropyl)-N-methyl-β-alanine Ethyl Ester-d8; Di-β-carbethoxyethyl-d8-methylamine

Database IDs

• CAS Number: 1189723-57-6
• PubChem SID: 162261148
• PubChem CID: 45038959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4679775
• LogD (pH = 7.4): -0.7961292
• Log P: 0.6255656
• Molar Refractivity: 60.5915 cm^3
• Polarizability: 24.083075 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Colourless Oil