N-Boc-2-Cyanopiperidine

The N-Boc-2-Cyanopiperidine is an organic compound with the formula C₁₁H₁₈N₂O₂. The IUPAC name of this chemical is tert-butyl 2-cyanopiperidine-1-carboxylate. With the CAS registry number 153749-89-4, it is also named as 1-Piperidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester. The product's categories are Pyrans, Piperidines  & Piperazines; Piperidine.

Physical properties about N-Boc-2-Cyanopiperidine are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.18; (5)ACD/BCF (pH 7.4): 3.18; (6)ACD/KOC (pH 5.5): 79.6; (7)ACD/KOC (pH 7.4): 79.6; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.33 Å²; (11)Index of Refraction: 1.487; (12)Molar Refractivity: 56.59 cm³; (13)Molar Volume: 196.4 cm³; (14)Polarizability: 22.43×10^-24cm³; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.07 g/c^m3; (17)Flash Point: 150.5 °C; (18)Enthalpy of Vaporization: 56.74 kJ/mol; (19)Boiling Point: 325.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000232 mmHg at 25°C.

Preparation: this chemical can be prepared by trimethyl-silanecarbonitrile and 2-tributylstannanyl-piperidine-1-carboxylic acid tert-butyl ester. This reaction will need reagent CAN and solvent acetonitrile, various solvent(s). The reaction time is 2 hours with reaction temperature of -45°C. The yield is about 80%.

Uses of N-Boc-2-Cyanopiperidine: it can be used to produce 2-cyano-2-[5-(diethoxy-phosphoryloxy)-pentyl]-piperidine-1-carboxylic acid tert-butyl ester at temperature of -78 °C. It will need reagent LDA, dimethylpropyleneurea and solvent tetrahydrofuran, hexane, tetrahydrofuran, hexane with reaction time of 9 hours. The yield is about 67%.

 You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1C(C#N)CCCC1
(2)InChI: InChI=1/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
(3)InChIKey: LKAJZBMOVZIKHA-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
(5)Std. InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N