1,4-dioxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 276980
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C12(OCCO1)CCNC(=O)CC2
• Canonical SMILES: O=C1NCCC2(CC1)OCCO2
• InChI: InChI=1S/C8H13NO3/c10-7-1-2-8(3-4-9-7)11-5-6-12-8/h1-6H2,(H,9,10)
• InChIKey: CVWBIIGVZBJDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 1,4-dioxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 1,4-dioxa-8-azaspiro[4.6]undecan-9-one

Database IDs

• MDL Number: MFCD16657119
• PubChem SID: 164332890
• PubChem CID: 10678762

CALCULATED PROPERTIES

• Acid pKa: 14.373841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2432988
• LogD (pH = 7.4): -0.2432986
• Log P: -0.24329856
• Molar Refractivity: 41.7833 cm^3
• Polarizability: 16.67535 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): -1.316

Product Information

• Purity: 95%