2-methylpropyl 2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate

• ChemBase ID: 180950
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: n1(c(=O)oc2c1cccc2)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)n1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C12H13NO4/c1-8(2)7-16-11(14)13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
• InChIKey: AUOCWXRAIMAMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-oxo-1,3-benzoxazole-3-carboxylate

Database IDs

• PubChem SID: 164236860
• PubChem CID: 927561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8242192
• LogD (pH = 7.4): 2.8242192
• Log P: 2.8242192
• Molar Refractivity: 59.4171 cm^3
• Polarizability: 23.322472 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds