methyl 4-benzylmorpholine-2-carboxylate

• ChemBase ID: 269541
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(C(=O)OC)CN(Cc2ccccc2)CCO1
• Canonical SMILES: COC(=O)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO3/c1-16-13(15)12-10-14(7-8-17-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: XXHMAJMVQRTGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-benzylmorpholine-2-carboxylate
• IUPAC Traditional name: methyl 4-benzylmorpholine-2-carboxylate
• Synonyms: methyl 4-benzylmorpholine-2-carboxylate

Database IDs

• CAS Number: 135782-29-5
• MDL Number: MFCD16990656
• PubChem SID: 164325451
• PubChem CID: 50989152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37801927
• LogD (pH = 7.4): 1.4646975
• Log P: 1.5319757
• Molar Refractivity: 64.2742 cm^3
• Polarizability: 25.472338 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%; 95+%