3-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}propanoic acid

• ChemBase ID: 122960
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N1(C(=O)C2(CC1=O)CCCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CC2(C1=O)CCCC2
• InChI: InChI=1S/C11H15NO4/c13-8-7-11(4-1-2-5-11)10(16)12(8)6-3-9(14)15/h1-7H2,(H,14,15)
• InChIKey: AUKOXTCZWFFRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}propanoic acid
• Synonyms: 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)propanoic acid

Database IDs

• PubChem SID: 162217313
• PubChem CID: 24217906

CALCULATED PROPERTIES

• Acid pKa: 4.2383733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81282556
• LogD (pH = 7.4): -2.5373707
• Log P: 0.46961257
• Molar Refractivity: 54.4374 cm^3
• Polarizability: 21.444416 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true