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

• ChemBase ID: 122834
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N1(C(=O)C2(CC1=O)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CC2(C1=O)CCCC2
• InChI: InChI=1S/C10H13NO4/c12-7-5-10(3-1-2-4-10)9(15)11(7)6-8(13)14/h1-6H2,(H,13,14)
• InChIKey: JPDSOIKWCLNDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217187
• PubChem CID: 24217907

CALCULATED PROPERTIES

• Acid pKa: 3.7309058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5363469
• LogD (pH = 7.4): -3.0601568
• Log P: 0.23259982
• Molar Refractivity: 49.738 cm^3
• Polarizability: 19.625977 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true