ethyl 4-[(2-ethoxy-2-oxo-1-phenylethyl)amino]butanoate

• ChemBase ID: 59446
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(CCCNC(c1ccccc1)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CCCNC(c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C16H23NO4/c1-3-20-14(18)11-8-12-17-15(16(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10,15,17H,3-4,8,11-12H2,1-2H3
• InChIKey: KYSYDMRIDQNVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-ethoxy-2-oxo-1-phenylethyl)amino]butanoate
• IUPAC Traditional name: ethyl 4-[(2-ethoxy-2-oxo-1-phenylethyl)amino]butanoate
• Synonyms: 4-[(Ethoxycarbonyl-phenyl-methyl)-amino]-butyric acid ethyl ester

Database IDs

• MDL Number: MFCD01896857
• PubChem SID: 162064209
• PubChem CID: 53435203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9353092
• LogD (pH = 7.4): 2.2253013
• Log P: 2.2305956
• Molar Refractivity: 79.7103 cm^3
• Polarizability: 31.799547 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 80%