tert-butyl 7-oxo-1,8-diazaspiro[5.5]undecane-1-carboxylate

• ChemBase ID: 63800
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: N1(CCCCC21CCCNC2=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC21CCCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-10-5-4-7-14(16)8-6-9-15-11(14)17/h4-10H2,1-3H3,(H,15,17)
• InChIKey: NFCRQDOCGHYPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-oxo-1,8-diazaspiro[5.5]undecane-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-oxo-1,8-diazaspiro[5.5]undecane-1-carboxylate
• Synonyms: tert-Butyl 11-oxo-5,10-diazaspiro[5.5]undecane-5-carboxylate

Database IDs

• CAS Number: 1221818-91-2
• MDL Number: MFCD16039652
• PubChem SID: 162029539
• PubChem CID: 49761036

CALCULATED PROPERTIES

• Acid pKa: 14.319644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5291091
• LogD (pH = 7.4): 1.5291091
• Log P: 1.5291091
• Molar Refractivity: 71.885 cm^3
• Polarizability: 28.19876 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%