methyl 2-[(morpholine-4-carbonyl)amino]benzoate

• ChemBase ID: 121366
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)N1CCOCC1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCOCC1
• InChI: InChI=1S/C13H16N2O4/c1-18-12(16)10-4-2-3-5-11(10)14-13(17)15-6-8-19-9-7-15/h2-5H,6-9H2,1H3,(H,14,17)
• InChIKey: YAJUUSJFJYVEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(morpholine-4-carbonyl)amino]benzoate
• IUPAC Traditional name: methyl 2-(morpholine-4-carbonylamino)benzoate
• Synonyms: methyl 2-(morpholine-4-carboxamido)benzoate

Database IDs

• PubChem SID: 162215719
• PubChem CID: 3410761

CALCULATED PROPERTIES

• Acid pKa: 11.794722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.759739
• LogD (pH = 7.4): 1.7597227
• Log P: 1.7597393
• Molar Refractivity: 70.4909 cm^3
• Polarizability: 26.311617 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true