tert-butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 58129
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C12(CC(=O)NC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-10(16)14-9-13/h4-9H2,1-3H3,(H,14,16)
• InChIKey: HNMWIKVFYHYBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 169206-67-1; 169206-67-7
• MDL Number: MFCD11111226
• PubChem SID: 162062892
• PubChem CID: 10015184

CALCULATED PROPERTIES

• Acid pKa: 14.610168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30661312
• LogD (pH = 7.4): 0.30661318
• Log P: 0.3066132
• Molar Refractivity: 67.3529 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: 97%