3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11659
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC
• Canonical SMILES: CCN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-12-5-11-4-3-6(16-11)7(10(14)15)8(11)9(12)13/h3-4,6-8H,2,5H2,1H3,(H,14,15)
• InChIKey: MIHCRRSFJZJEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 3-Ethyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 163035-51-6
• MDL Number: MFCD06799417
• PubChem SID: 160974966
• PubChem CID: 3151652

CALCULATED PROPERTIES

• Acid pKa: 4.082931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9177053
• LogD (pH = 7.4): -3.5972533
• Log P: -0.48766303
• Molar Refractivity: 54.7001 cm^3
• Polarizability: 21.09163 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false