tert-butyl 4-(2-cyanoacetyl)piperidine-1-carboxylate

• ChemBase ID: 63979
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(OC(C)(C)C)N1CCC(C(=O)CC#N)CC1
• Canonical SMILES: N#CCC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-5-10(6-9-15)11(16)4-7-14/h10H,4-6,8-9H2,1-3H3
• InChIKey: VSLLBQBSHAGKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyanoacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyanoacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(cyanoacetyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(cyanoacetyl)piperidine; 3-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-3-oxopropanenitrile; 4-(Cyanoacetyl)piperidine, N-BOC protected; tert-Butyl 4-(2-cyanoacetyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 660406-84-8
• MDL Number: MFCD08059465
• PubChem SID: 162029718
• PubChem CID: 22265410

CALCULATED PROPERTIES

• Acid pKa: 11.545916
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4432276
• LogD (pH = 7.4): 1.443197
• Log P: 1.4432281
• Molar Refractivity: 66.9449 cm^3
• Polarizability: 25.807732 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%