tert-butyl 6-cyano-7-oxo-4-azaspiro[2.4]heptane-4-carboxylate

• ChemBase ID: 802880
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C1CC21N(CC(C2=O)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C2(C1=O)CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-11(2,3)17-10(16)14-7-8(6-13)9(15)12(14)4-5-12/h8H,4-5,7H2,1-3H3
• InChIKey: DNIYOGZTRAUIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-cyano-7-oxo-4-azaspiro[2.4]heptane-4-carboxylate
• IUPAC Traditional name: tert-butyl 6-cyano-7-oxo-4-azaspiro[2.4]heptane-4-carboxylate
• Synonyms: TERT-BUTYL 6-CYANO-7-OXO-4-AZASPIRO[2.4]HEPTANE-4-CARBOXYLATE

Database IDs

• CAS Number: 718632-43-0

CALCULATED PROPERTIES

• Acid pKa: 9.769723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3225815
• LogD (pH = 7.4): 1.3207765
• Log P: 1.3226047
• Molar Refractivity: 59.9865 cm^3
• Polarizability: 23.26645 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%