tert-butyl 1-cyano-6-azaspiro[2.5]octane-6-carboxylate

• ChemBase ID: 61925
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C12(C(C1)C#N)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: N#CC1CC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(13)9-14/h10H,4-8H2,1-3H3
• InChIKey: MYXLXKKWRQMPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-cyano-6-azaspiro[2.5]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1-cyano-6-azaspiro[2.5]octane-6-carboxylate
• Synonyms: tert-Butyl 1-cyano-6-azaspiro[2.5]octane-6-carboxylate

Database IDs

• MDL Number: MFCD12546363
• PubChem SID: 162027664
• PubChem CID: 45791325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3447144
• LogD (pH = 7.4): 1.3447144
• Log P: 1.3447144
• Molar Refractivity: 64.2712 cm^3
• Polarizability: 24.978312 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 55 °C; 54-55°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%