tert-butyl 4-(1-cyanopropylidene)piperidine-1-carboxylate

• ChemBase ID: 63644
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C1CC(=C(C#N)CC)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: CCC(=C1CCN(CC1)C(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C14H22N2O2/c1-5-11(10-15)12-6-8-16(9-7-12)13(17)18-14(2,3)4/h5-9H2,1-4H3
• InChIKey: VOLVRCOPABEBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-cyanopropylidene)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-cyanopropylidene)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(1-cyanopropylidene)-piperidine-1-carboxylate

Database IDs

• CAS Number: 1198283-75-8
• MDL Number: MFCD12026389
• PubChem SID: 162029383
• PubChem CID: 49759500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.370927
• LogD (pH = 7.4): 2.370927
• Log P: 2.370927
• Molar Refractivity: 71.4096 cm^3
• Polarizability: 27.29216 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%