tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 64065
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C1C2(CCN(C1)C(=O)OC(C)(C)C)C(=O)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCC2=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10(13)15/h4-9H2,1-3H3
• InChIKey: IJUALTPNDJIBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: 3-Oxo-7-azaspiro[3.5]nonane-7-carboxylate tert-butyl ester

Database IDs

• CAS Number: 849203-60-7
• MDL Number: MFCD14585368
• PubChem SID: 162029804
• PubChem CID: 21983962

CALCULATED PROPERTIES

• Acid pKa: 19.111988
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8413063
• LogD (pH = 7.4): 1.8413063
• Log P: 1.8413063
• Molar Refractivity: 64.3462 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%