tert-butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 61459
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C1N(CCC2(C1)C(=O)NCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-5-13(6-9-15)4-7-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
• InChIKey: ADPIEGXXCABJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 268550-48-7
• MDL Number: MFCD08461248
• PubChem SID: 162027200
• PubChem CID: 45073946

CALCULATED PROPERTIES

• Acid pKa: 14.527475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66264
• LogD (pH = 7.4): 0.6626401
• Log P: 0.6626401
• Molar Refractivity: 67.5587 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+%; 97%