methyl 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate

• ChemBase ID: 185864
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)OC)cccc1=O
• Canonical SMILES: COC(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H20N2O3/c1-20-15(19)5-6-16-8-11-7-12(10-16)13-3-2-4-14(18)17(13)9-11/h2-4,11-12H,5-10H2,1H3/t11-,12+/m0/s1
• InChIKey: SGWFLCCAGYPGKY-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoate
• IUPAC Traditional name: methyl 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoate

Database IDs

• PubChem SID: 164241774
• PubChem CID: 929169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9148452
• LogD (pH = 7.4): -1.1643484
• Log P: -0.03591557
• Molar Refractivity: 77.7761 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