tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 308990
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C(=O)(N1CCC2(N(CCNC2)C)CC1)OC(C)(C)C
• Canonical SMILES: CN1CCNCC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-13(2,3)19-12(18)17-8-5-14(6-9-17)11-15-7-10-16(14)4/h15H,5-11H2,1-4H3
• InChIKey: DMXYUAATJHYZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• Synonyms: tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

Database IDs

• MDL Number: MFCD18917010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.81133
• LogD (pH = 7.4): -1.4355562
• Log P: 0.5049611
• Molar Refractivity: 75.7846 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 44.81 Å^2