ethyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}acetate

• ChemBase ID: 188709
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n12c([C@@H]3CN(C(=O)NCC(=O)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H21N3O4/c1-2-23-15(21)7-17-16(22)18-8-11-6-12(10-18)13-4-3-5-14(20)19(13)9-11/h3-5,11-12H,2,6-10H2,1H3,(H,17,22)/t11-,12-/m0/s1
• InChIKey: KFAPJLNDDTYUNG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]acetate

Database IDs

• PubChem SID: 164244619
• PubChem CID: 1788960

CALCULATED PROPERTIES

• Acid pKa: 14.752039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7990956
• LogD (pH = 7.4): -0.7990955
• Log P: -0.79909545
• Molar Refractivity: 85.6699 cm^3
• Polarizability: 31.923378 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds