tert-butyl 1,6-diazaspiro[3.4]octane-6-carboxylate

• ChemBase ID: 65216
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12(CCN1)CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-5-11(8-13)4-6-12-11/h12H,4-8H2,1-3H3
• InChIKey: HXUGSDLGHNRSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,6-diazaspiro[3.4]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1,6-diazaspiro[3.4]octane-6-carboxylate
• Synonyms: 1,6-Diazaspiro[3.4]octane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1158749-79-1
• MDL Number: MFCD12406509
• PubChem SID: 162030955
• PubChem CID: 53484530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7293305
• LogD (pH = 7.4): -1.9805003
• Log P: 0.48631656
• Molar Refractivity: 57.7655 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%