methyl 4-(2-oxo-1,3-oxazinan-3-yl)benzoate

• ChemBase ID: 80465
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: O=C(c1ccc(cc1)N1CCCOC1=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCCOC1=O
• InChI: InChI=1S/C12H13NO4/c1-16-11(14)9-3-5-10(6-4-9)13-7-2-8-17-12(13)15/h3-6H,2,7-8H2,1H3
• InChIKey: LWJAVIFDIUIVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-oxo-1,3-oxazinan-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(2-oxo-1,3-oxazinan-3-yl)benzoate
• Synonyms: Methyl 4-(2-oxo-1,3-oxazinan-3-yl)benzoate

Database IDs

• MDL Number: MFCD09907671
• PubChem SID: 162067585
• PubChem CID: 44119099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5862252
• LogD (pH = 7.4): 1.5862252
• Log P: 1.5862252
• Molar Refractivity: 60.5822 cm^3
• Polarizability: 23.321817 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant