ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate

• ChemBase ID: 188605
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,17H,2,4,6,8H2,1H3
• InChIKey: XPXAPFWWBARBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylate

Database IDs

• PubChem SID: 164244515
• PubChem CID: 54684666

CALCULATED PROPERTIES

• Acid pKa: 5.659294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.287196
• LogD (pH = 7.4): -0.19909608
• Log P: 1.5153971
• Molar Refractivity: 73.79 cm^3
• Polarizability: 27.871859 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds