4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxobutanoic acid

• ChemBase ID: 57335
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C1CN(CCC21OCCO2)C(=O)CCC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCO2)CCC(=O)O
• InChI: InChI=1S/C11H17NO5/c13-9(1-2-10(14)15)12-5-3-11(4-6-12)16-7-8-17-11/h1-8H2,(H,14,15)
• InChIKey: FYXUSCGIWKLIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxobutanoic acid
• Synonyms: 4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 883550-05-8
• MDL Number: MFCD06066452
• PubChem SID: 162062098
• PubChem CID: 6470485

CALCULATED PROPERTIES

• Acid pKa: 3.9639122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6384512
• LogD (pH = 7.4): -3.2736905
• Log P: -0.094283074
• Molar Refractivity: 57.0504 cm^3
• Polarizability: 22.801147 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false