tert-butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 51306
• Molecular Formular: C12H21N3O3
• Molecular Mass: 255.31344
• Monoisotopic Mass: 255.15829155
• SMILES: C(=O)(N1CCC2(NC(=O)CN2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CNC2(N1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16)
• InChIKey: IOZYREZEVMLRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate

Database IDs

• MDL Number: MFCD16140321
• PubChem SID: 162056069
• PubChem CID: 50853202

CALCULATED PROPERTIES

• Acid pKa: 11.461598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16554631
• LogD (pH = 7.4): 0.37488848
• Log P: 0.37836933
• Molar Refractivity: 65.0272 cm^3
• Polarizability: 26.064352 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%