tert-butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate

• ChemBase ID: 65219
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1N(CC2(C1)CNCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CNCC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-7-5-12(9-14)4-6-13-8-12/h13H,4-9H2,1-3H3
• InChIKey: HPPARSNAMZJAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate
• Synonyms: 2,7-Diazaspiro[4.4]nonane-2-carboxylic acid tert-butyl ester; tert-butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate

Database IDs

• CAS Number: 236406-49-8
• MDL Number: MFCD03790957
• PubChem SID: 162030958
• PubChem CID: 23282813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4292994
• LogD (pH = 7.4): -2.2820094
• Log P: 0.8104803
• Molar Refractivity: 62.5744 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%