3-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}propanoic acid

• ChemBase ID: 113317
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)
• InChIKey: OEHPDRUJDIEYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}propanoic acid
• IUPAC Traditional name: 3-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}propanoic acid
• Synonyms: 3-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)- propanoic acid

Database IDs

• PubChem SID: 162106949
• PubChem CID: 2793407

CALCULATED PROPERTIES

• Acid pKa: 4.132766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.622104
• LogD (pH = 7.4): -3.31765
• Log P: -0.23959349
• Molar Refractivity: 58.3215 cm^3
• Polarizability: 22.309187 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.132

Product Information

• Purity: 95+%