ethyl 3-[(3-ethoxy-3-oxopropyl)(propan-2-yl)amino]propanoate

• ChemBase ID: 80415
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: N(CCC(=O)OCC)(CCC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CCN(C(C)C)CCC(=O)OCC
• InChI: InChI=1S/C13H25NO4/c1-5-17-12(15)7-9-14(11(3)4)10-8-13(16)18-6-2/h11H,5-10H2,1-4H3
• InChIKey: BMLICZLCSBWNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-ethoxy-3-oxopropyl)(propan-2-yl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(3-ethoxy-3-oxopropyl)(isopropyl)amino]propanoate
• Synonyms: ethyl 3-[(3-ethoxy-3-oxopropyl)(isopropyl)amino]propanoate

Database IDs

• MDL Number: MFCD00177957
• PubChem SID: 162067535
• PubChem CID: 289916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9440255
• LogD (pH = 7.4): -0.5511307
• Log P: 1.3989486
• Molar Refractivity: 69.7589 cm^3
• Polarizability: 27.750528 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true