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

• ChemBase ID: 120301
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n12c([C@@H]3CN(C(=O)NCC(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3O4/c1-22-14(20)6-16-15(21)17-7-10-5-11(9-17)12-3-2-4-13(19)18(12)8-10/h2-4,10-11H,5-9H2,1H3,(H,16,21)
• InChIKey: WAUNCKRTTQLCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}acetate
• IUPAC Traditional name: methyl 2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]acetate
• Synonyms: methyl 2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)acetate

Database IDs

• PubChem SID: 162214654
• PubChem CID: 7079389

CALCULATED PROPERTIES

• Acid pKa: 14.695861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1559036
• LogD (pH = 7.4): -1.1559035
• Log P: -1.1559035
• Molar Refractivity: 80.9213 cm^3
• Polarizability: 30.095007 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds