tert-butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate

• ChemBase ID: 65222
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12(CN(CCC1)C(=O)OC(C)(C)C)NCC2
• Canonical SMILES: O=C(N1CCCC2(C1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-4-5-12(9-14)6-7-13-12/h13H,4-9H2,1-3H3
• InChIKey: VOOWCGDOUHRBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate
• Synonyms: 1,6-Diazaspiro[3.5]nonane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1251002-00-2
• MDL Number: MFCD14581197
• PubChem SID: 162030961
• PubChem CID: 56962132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2175329
• LogD (pH = 7.4): -1.5490221
• 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%