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

• ChemBase ID: 187534
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(=O)OC)cccc1=O
• Canonical SMILES: COC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H18N2O3/c1-19-14(18)9-15-6-10-5-11(8-15)12-3-2-4-13(17)16(12)7-10/h2-4,10-11H,5-9H2,1H3
• InChIKey: ZKPHYUDUHAIMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetate
• IUPAC Traditional name: methyl 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: 164243444
• PubChem CID: 1765151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2662681
• LogD (pH = 7.4): -0.318914
• Log P: -0.2729283
• Molar Refractivity: 73.0767 cm^3
• Polarizability: 27.366875 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds