tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase ID: 63784
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: C1CCNC(=O)C21CCCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCCC2(C1)CCCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-9-5-7-14(10-16)6-4-8-15-11(14)17/h4-10H2,1-3H3,(H,15,17)
• InChIKey: BCWUGEIFXRKYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• Synonyms: tert-Butyl 5-oxo-4,10-diazaspiro[5.5]undecane-10-carboxylate

Database IDs

• CAS Number: 923009-54-5
• MDL Number: MFCD08461384
• PubChem SID: 162029523
• PubChem CID: 45074355

CALCULATED PROPERTIES

• Acid pKa: 14.563069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2631159
• LogD (pH = 7.4): 1.2631162
• Log P: 1.2631162
• Molar Refractivity: 72.0057 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%