1,4-di-tert-butyl 1,4,8-triazaspiro[5.5]undecane-1,4-dicarboxylate

• ChemBase ID: 54975
• Molecular Formular: C18H33N3O4
• Molecular Mass: 355.47232
• Monoisotopic Mass: 355.24710655
• SMILES: N1(CCN(CC21CNCCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(C2(C1)CCCNC2)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H33N3O4/c1-16(2,3)24-14(22)20-10-11-21(15(23)25-17(4,5)6)18(13-20)8-7-9-19-12-18/h19H,7-13H2,1-6H3
• InChIKey: ZJJGLQVTFKLEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl 1,4,8-triazaspiro[5.5]undecane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-di-tert-butyl 1,4,8-triazaspiro[5.5]undecane-1,4-dicarboxylate
• Synonyms: Di-tert-butyl 1,4,8-triazaspiro[5.5]undecane-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD19442210
• PubChem SID: 162059738
• PubChem CID: 56773441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2973163
• LogD (pH = 7.4): -0.13903846
• Log P: 1.8625091
• Molar Refractivity: 95.2642 cm^3
• Polarizability: 37.78578 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 91%