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

• ChemBase ID: 11037
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N1(C(=O)C2C(C1=O)C1CC2CC1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)C2C(C1=O)C1CC2CC1)C
• InChI: InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)
• InChIKey: REFMTLIXGKZVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}propanoic acid
• IUPAC Traditional name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}propanoic acid
• Synonyms: 2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]-dec-4-yl)propionic acid

Database IDs

• CAS Number: 32392-58-8
• MDL Number: MFCD06799406
• PubChem SID: 160974344
• PubChem CID: 315868

CALCULATED PROPERTIES

• Acid pKa: 3.7168376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3284596
• LogD (pH = 7.4): -2.8445315
• Log P: 0.45407966
• Molar Refractivity: 56.9994 cm^3
• Polarizability: 22.560284 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false