2-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}-4-methylpentanoic acid

• ChemBase ID: 113318
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)C2C(C1=O)C1CC2C=C1)C(=O)O)C
• InChI: InChI=1S/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20)
• InChIKey: DHQLZILRNNWMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00422151
• PubChem SID: 162097966
• PubChem CID: 2793617

CALCULATED PROPERTIES

• Acid pKa: 3.882016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27676588
• LogD (pH = 7.4): -1.8765215
• Log P: 1.3462682
• Molar Refractivity: 71.7896 cm^3
• Polarizability: 27.78649 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.656

Product Information

• Purity: 95+%