tert-butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 65223
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12(CCN1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCN2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-5-12(6-9-14)4-7-13-12/h13H,4-9H2,1-3H3
• InChIKey: JXQPSCYGAWSTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate
• Synonyms: 1,7-Diazaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1180112-41-7
• MDL Number: MFCD14581195
• PubChem SID: 162030962
• PubChem CID: 56962134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6909492
• LogD (pH = 7.4): -2.4212117
• Log P: 0.5462763
• Molar Refractivity: 62.6309 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%