tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate

• ChemBase ID: 52639
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C1NCC21CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CNC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-5-4-11(8-13)6-12-7-11/h12H,4-8H2,1-3H3
• InChIKey: BGUYAMZPJMTFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate
• Synonyms: 2,6-Diaza-spiro[3.4]octane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 885270-86-0
• MDL Number: MFCD08234738
• PubChem SID: 162057402
• PubChem CID: 46835579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.70131
• LogD (pH = 7.4): -2.064614
• Log P: 0.52181906
• Molar Refractivity: 57.8194 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%