methyl 4-benzyl-5-oxomorpholine-3-carboxylate

• ChemBase ID: 796658
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(COCC(=O)N1Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1COCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C13H15NO4/c1-17-13(16)11-8-18-9-12(15)14(11)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: UTUDPLWXJNKTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-benzyl-5-oxomorpholine-3-carboxylate
• IUPAC Traditional name: methyl 4-benzyl-5-oxomorpholine-3-carboxylate
• Synonyms: Methyl 4-benzyl-5-oxoMorpholine-3-carboxylate

Database IDs

• CAS Number: 106910-81-0

CALCULATED PROPERTIES

• Acid pKa: 19.62636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63172406
• LogD (pH = 7.4): 0.63172406
• Log P: 0.63172406
• Molar Refractivity: 63.9553 cm^3
• Polarizability: 25.192616 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%