tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase ID: 63783
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: O(C(C)(C)C)C(=O)N1CC2(CCNC2=O)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-4-5-13(9-15)6-7-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
• InChIKey: QCRYPCJMEOXBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
• Synonyms: tert-Butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate; tert-Butyl 4-oxo-3,9-diazaspiro[4.5]decane-9-carboxylate

Database IDs

• CAS Number: 923009-50-1
• MDL Number: MFCD11227060
• PubChem SID: 162029522
• PubChem CID: 46835440

CALCULATED PROPERTIES

• Acid pKa: 14.508131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8185475
• LogD (pH = 7.4): 0.81854755
• Log P: 0.81854755
• Molar Refractivity: 67.4047 cm^3
• Polarizability: 26.36596 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%; 95+%