tert-butyl 3-(cyanomethylidene)piperidine-1-carboxylate

• ChemBase ID: 249194
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(N1C/C(=C/C#N)/CCC1)OC(C)(C)C
• Canonical SMILES: N#C/C=C/1\CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h6H,4-5,8-9H2,1-3H3
• InChIKey: SNIXSVYUUCIRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethylidene)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-(cyanomethylidene)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09908276
• PubChem SID: 164305104
• PubChem CID: 71758688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6867154
• LogD (pH = 7.4): 1.6867154
• Log P: 1.6867154
• Molar Refractivity: 62.2975 cm^3
• Polarizability: 23.617264 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%