ethyl 3-(4-benzylmorpholin-2-yl)-3-oxopropanoate

• ChemBase ID: 811799
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(CC(=O)C1CN(CCO1)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-2-20-16(19)10-14(18)15-12-17(8-9-21-15)11-13-6-4-3-5-7-13/h3-7,15H,2,8-12H2,1H3
• InChIKey: RDBQKNUGZQQIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-benzylmorpholin-2-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-benzylmorpholin-2-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(4-BENZYLMORPHOLIN-2-YL)-3-OXOPROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 10.490672
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4009799
• LogD (pH = 7.4): 2.0880737
• Log P: 2.1106377
• Molar Refractivity: 78.918 cm^3
• Polarizability: 31.077814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%