tert-butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 65229
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C12(CC(C1)C#N)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-6-4-14(5-7-16)8-11(9-14)10-15/h11H,4-9H2,1-3H3
• InChIKey: RHQBJRGRDIJKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: 2-Cyano-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 203662-66-2
• MDL Number: MFCD12198800
• PubChem SID: 162030968
• PubChem CID: 11172744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.789283
• LogD (pH = 7.4): 1.789283
• Log P: 1.789283
• Molar Refractivity: 68.8722 cm^3
• Polarizability: 26.814049 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%