tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 65224
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12(CNC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12/h13H,4-9H2,1-3H3
• InChIKey: NRADOPGBTAJXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
• Synonyms: 2,7-Diazaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester; tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate; 2,7-Diazaspiro[3.5]nonane-7-carboxylic acid 1,1-diMethyl ethyl ester

Database IDs

• CAS Number: 896464-16-7
• MDL Number: MFCD09839640
• PubChem SID: 162030963
• PubChem CID: 24820512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4132686
• LogD (pH = 7.4): -1.7874163
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%