tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 64069
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)C2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13/h4-9H2,1-3H3
• InChIKey: SIMIIXFMGJYGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: tert-Butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate; 2-Oxo-7-azaspiro[3.5]nonane-7-carboxylate tert-butyl ester

Database IDs

• CAS Number: 203661-69-2
• MDL Number: MFCD12198552
• PubChem SID: 162029808
• PubChem CID: 11195798

CALCULATED PROPERTIES

• Acid pKa: 19.843077
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3293719
• LogD (pH = 7.4): 1.3293719
• Log P: 1.3293719
• Molar Refractivity: 64.2944 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%