tert-butyl 2,6-diazaspiro[3.5]nonane-2-carboxylate

• ChemBase ID: 52585
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1N(CC21CNCCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CCCNC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-12(9-14)5-4-6-13-7-12/h13H,4-9H2,1-3H3
• InChIKey: ZEYUNZHFLQBWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,6-diazaspiro[3.5]nonane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2,6-diazaspiro[3.5]nonane-2-carboxylate
• Synonyms: 2,6-Diaza-spiro[3.5]nonane-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1086394-57-1
• MDL Number: MFCD11053736
• PubChem SID: 162057348
• PubChem CID: 44182345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2526543
• LogD (pH = 7.4): -1.5508977
• Log P: 0.96638775
• Molar Refractivity: 62.4204 cm^3
• Polarizability: 24.80672 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%