3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11664
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
• InChI: InChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
• InChIKey: HLRQJAXOZIIORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 3-Ethoxycarbonylmethyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 436811-04-0
• MDL Number: MFCD06799422
• PubChem SID: 160974971
• PubChem CID: 3151656

CALCULATED PROPERTIES

• Acid pKa: 3.7404869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6234753
• LogD (pH = 7.4): -4.1524916
• Log P: -0.8637857
• Molar Refractivity: 65.5538 cm^3
• Polarizability: 25.63892 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false