tert-butyl 5,8-diazaspiro[3.5]nonane-5-carboxylate

• ChemBase ID: 806801
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1CCC21N(CCNC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCC21CCC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-7-13-9-12(14)5-4-6-12/h13H,4-9H2,1-3H3
• InChIKey: YZZOBJMUDHAXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5,8-diazaspiro[3.5]nonane-5-carboxylate
• IUPAC Traditional name: tert-butyl 5,8-diazaspiro[3.5]nonane-5-carboxylate
• Synonyms: 5,8-DIAZA-SPIRO[3.5]NONANE-5-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886766-34-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0677956
• LogD (pH = 7.4): 0.6661046
• Log P: 1.3882881
• Molar Refractivity: 62.1457 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%