2-{3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid

• ChemBase ID: 56177
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1c(cccc1)C1CC2C3C(C1C2)C(=O)N(C3=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)C1CC2C(C1)c1ccccc1
• InChI: InChI=1S/C17H17NO4/c19-13(20)8-18-16(21)14-10-6-11(9-4-2-1-3-5-9)12(7-10)15(14)17(18)22/h1-5,10-12,14-15H,6-8H2,(H,19,20)
• InChIKey: YOQALDVKHNGWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid
• IUPAC Traditional name: {3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid
• Synonyms: (1,3-Dioxo-5-phenyloctahydro-2H-4,7-methanoisoindol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD06128095
• PubChem SID: 162060940
• PubChem CID: 46779169

CALCULATED PROPERTIES

• Log P: 1.3061385
• Molar Refractivity: 77.1491 cm^3
• Polarizability: 30.234663 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6839628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5081608
• LogD (pH = 7.4): -2.005725

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false