2-{1,3-dioxo-2-azaspiro[4.5]decan-2-yl}acetic acid

• ChemBase ID: 123452
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N1(C(=O)C2(CC1=O)CCCCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CC2(C1=O)CCCCC2
• InChI: InChI=1S/C11H15NO4/c13-8-6-11(4-2-1-3-5-11)10(16)12(8)7-9(14)15/h1-7H2,(H,14,15)
• InChIKey: CTCPRTIXYCWINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dioxo-2-azaspiro[4.5]decan-2-yl}acetic acid
• IUPAC Traditional name: {1,3-dioxo-2-azaspiro[4.5]decan-2-yl}acetic acid
• Synonyms: 2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)acetic acid

Database IDs

• PubChem SID: 162217805
• PubChem CID: 10036606

CALCULATED PROPERTIES

• Acid pKa: 3.8203592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0053658
• LogD (pH = 7.4): -2.5757458
• Log P: 0.6771685
• Molar Refractivity: 54.339 cm^3
• Polarizability: 21.444416 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true