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

• ChemBase ID: 16657
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C123C(C(C(O2)C=C3)C(=O)O)C(=O)N(C1)C1CCCCC1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)C1CCCCC1)O2
• InChI: InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)
• InChIKey: SDOCVRCDRWCALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1212312-56-5
• MDL Number: MFCD03111021
• PubChem SID: 160979964
• PubChem CID: 2925730

CALCULATED PROPERTIES

• Acid pKa: 4.248606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31799796
• LogD (pH = 7.4): -2.045004
• Log P: 0.95479953
• Molar Refractivity: 70.9657 cm^3
• Polarizability: 27.682594 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds