methyl 2-(4-benzylmorpholin-2-yl)acetate

• ChemBase ID: 806653
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(C(=O)OC)C1CN(CCO1)Cc1ccccc1
• Canonical SMILES: COC(=O)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-17-14(16)9-13-11-15(7-8-18-13)10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: HPLLEDNQVOZKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-benzylmorpholin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-benzylmorpholin-2-yl)acetate
• Synonyms: (4-BENZYL-MORPHOLIN-2-YL)-ACETIC ACID METHYL ESTER

Database IDs

• CAS Number: 766539-34-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58004516
• LogD (pH = 7.4): 1.5657219
• Log P: 1.6167994
• Molar Refractivity: 68.8985 cm^3
• Polarizability: 27.312208 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%