ethyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate

• ChemBase ID: 186290
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(=O)OCC)cccc1=O
• Canonical SMILES: CCOC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3
• InChIKey: LNGPXKWQLHVKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetate
• IUPAC Traditional name: ethyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetate

Database IDs

• PubChem SID: 164242200
• PubChem CID: 1801364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94077307
• LogD (pH = 7.4): 0.034267295
• Log P: 0.08387965
• Molar Refractivity: 77.8253 cm^3
• Polarizability: 29.202774 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds