methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

• ChemBase ID: 192324
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: n12c([C@@H]3CN(C(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H16N2O3/c1-18-13(17)14-6-9-5-10(8-14)11-3-2-4-12(16)15(11)7-9/h2-4,9-10H,5-8H2,1H3
• InChIKey: XPJCPQOVGUMVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxylate
• IUPAC Traditional name: methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxylate

Database IDs

• PubChem SID: 164248234
• PubChem CID: 1516185

CALCULATED PROPERTIES

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.050620217
• LogD (pH = 7.4): -0.050620195
• Log P: -0.050620195
• Molar Refractivity: 68.1178 cm^3
• Polarizability: 25.155495 Å^3

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds