tert-butyl 2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate

• ChemBase ID: 61542
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C1CC2(CCN1C(=O)OC(C)(C)C)NC(=O)C=CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC=CC(=O)N2)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-13(2,3)19-12(18)16-9-7-14(8-10-16)6-4-5-11(17)15-14/h4-5H,6-10H2,1-3H3,(H,15,17)
• InChIKey: JBUOMDZZKABJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
• Synonyms: tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate; 2-Oxo-1,9-diazaspiro[5.5]undec-3-ene, N9-BOC protected; 2-Oxo-1,9-diaza-spiro[5.5]undec-3-ene-9-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD09998740
• PubChem SID: 162027283
• PubChem CID: 44118855

CALCULATED PROPERTIES

• Acid pKa: 14.431888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71333086
• LogD (pH = 7.4): 0.7135006
• Log P: 0.7135028
• Molar Refractivity: 72.9933 cm^3
• Polarizability: 27.95237 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