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

• ChemBase ID: 52584
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1NCC21CN(CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2(C1)CNC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-6-4-5-12(9-14)7-13-8-12/h13H,4-9H2,1-3H3
• InChIKey: KQPABIHNWDOPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885272-17-3
• MDL Number: MFCD08234981
• PubChem SID: 162057347
• PubChem CID: 24820496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2569075
• LogD (pH = 7.4): -1.6230934
• 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%; 95+%