tert-butyl 3-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate

• ChemBase ID: 65221
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C12(CC(=O)CO1)CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1COC2(C1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-11(2,3)17-10(15)13-5-4-12(8-13)6-9(14)7-16-12/h4-8H2,1-3H3
• InChIKey: PBIPOVUIKARFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
• Synonyms: 3-Oxo-1-Oxa-7-azaspiro[4.4]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1160246-85-4
• MDL Number: MFCD12198523
• PubChem SID: 162030960
• PubChem CID: 56962131

CALCULATED PROPERTIES

• Acid pKa: 16.36669
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66126025
• LogD (pH = 7.4): 0.66126025
• Log P: 0.66126025
• Molar Refractivity: 60.9642 cm^3
• Polarizability: 24.11274 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%