tert-butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

• ChemBase ID: 309523
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C(=O)(N1CCC2(C(=O)NCCCN2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C14H25N3O3/c1-13(2,3)20-12(19)17-9-5-14(6-10-17)11(18)15-7-4-8-16-14/h16H,4-10H2,1-3H3,(H,15,18)
• InChIKey: ZMAXWXREJIFKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• IUPAC Traditional name: tert-butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• Synonyms: tert-butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

Database IDs

• MDL Number: MFCD18447662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6960523
• LogD (pH = 7.4): -0.96270025
• Log P: -0.2546285
• Molar Refractivity: 75.5846 cm^3
• Polarizability: 29.728222 Å^3
• Polar Surface Area: 70.67 Å^2