methyl 4-[benzyl(3-methoxy-3-oxopropyl)amino]butanoate

• ChemBase ID: 173377
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1cccc(c1)CN(CCCC(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCCN(Cc1ccccc1)CCC(=O)OC
• InChI: InChI=1S/C16H23NO4/c1-20-15(18)9-6-11-17(12-10-16(19)21-2)13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: GMDAEUCNQZJAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[benzyl(3-methoxy-3-oxopropyl)amino]butanoate
• IUPAC Traditional name: methyl 4-[benzyl(3-methoxy-3-oxopropyl)amino]butanoate
• Synonyms: 4-[(3-Methoxy-3-oxopropyl)(phenylmethyl)amino]butanoic Acid Methyl Ester; Methyl 4-[4-Benzyl-N-(2-methoxycarbonylethyl)]aminobutyrate

Database IDs

• CAS Number: 109386-71-2
• PubChem SID: 164229287
• PubChem CID: 13664124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1232529
• LogD (pH = 7.4): 0.571894
• Log P: 1.925084
• Molar Refractivity: 80.4619 cm^3
• Polarizability: 31.801414 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: Clear Colourless Oil

DETAILS

Toronto Research Chemicals - M292590

Methyl 4-[4-Benzyl-N-(2-methoxycarbonylethyl)]aminobutyrate is used in the preparation of antidepressant dibenzothiepinol thienobenzothiepinol ether.