tert-butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 61543
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: C1CC2(NC(=O)C1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCC(=O)N2)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-9-7-14(8-10-16)6-4-5-11(17)15-14/h4-10H2,1-3H3,(H,15,17)
• InChIKey: DMVDIODCUUAZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate; 2-Oxo-1,9-diazaspiro[5.5]undecane, N9-BOC protected; tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate

Database IDs

• CAS Number: 1031927-12-4
• MDL Number: MFCD09998742
• PubChem SID: 162027284
• PubChem CID: 44118856

CALCULATED PROPERTIES

• Acid pKa: 14.459003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71567756
• LogD (pH = 7.4): 0.7156793
• Log P: 0.71567935
• Molar Refractivity: 71.9 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; Irritant
• TSCA Listed: false