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

• ChemBase ID: 61659
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C(=O)(N1CCC(CC1)CC#N)OC(C)(C)C
• Canonical SMILES: N#CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h10H,4-6,8-9H2,1-3H3
• InChIKey: LARQASBBVGBMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(cyanomethyl)piperidine-1-carboxylate; tert-Butyl 4-(cyanomethyl)piperidine-1-carboxylate; (Piperidin-4-yl)acetonitrile, N-BOC protected; 4-(Cyanomethyl)piperidine, N-BOC protected; 1-Boc-4-(Cyanomethyl)piperidine

Database IDs

• CAS Number: 256411-39-9
• MDL Number: MFCD09801019
• PubChem SID: 162027400
• PubChem CID: 22248390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4099755
• LogD (pH = 7.4): 1.4099755
• Log P: 1.4099755
• Molar Refractivity: 61.6248 cm^3
• Polarizability: 23.862705 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C; 72 - 74°C; 76 - 77 °C; 76-77°C
• Hydrophobicity(logP): 1.77

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%