tert-butyl 1,7-diazaspiro[4.4]nonane-7-carboxylate

• ChemBase ID: 65218
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1N(CC2(C1)NCCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-6-12(9-14)5-4-7-13-12/h13H,4-9H2,1-3H3
• InChIKey: JMCDKYJLNLUCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,7-diazaspiro[4.4]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1,7-diazaspiro[4.4]nonane-7-carboxylate
• Synonyms: 1,7-Diazaspiro[4.4]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 646055-63-2
• MDL Number: MFCD09266216
• PubChem SID: 162030957
• PubChem CID: 22291199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.23273
• LogD (pH = 7.4): -1.9302931
• Log P: 1.0036793
• Molar Refractivity: 62.4101 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%