1-Piperidinecarboxylicacid, 4-(bromomethylene)-, 1,1-dimethylethyl ester (1020329-80-9)

The systematic name of 1-N-Boc-4-(bromomethylene)piperidine is tert-butyl 4-(bromomethylene)piperidine-1-carboxylate. With the CAS registry number 1020329-80-9, it is also named as 1-Piperidinecarboxylic acid, 4-(bromomethylene)-, 1,1-dimethylethyl ester. In addition, its molecular formula is C₁₁H₁₈BrNO₂ and molecular weight is 276.17.

The other characteristics of 1-N-Boc-4-(bromomethylene)piperidine can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.034; (4)ACD/LogD (pH 7.4): 3.034; (5)ACD/BCF (pH 5.5): 119.048; (6)ACD/BCF (pH 7.4): 119.048; (7)ACD/KOC (pH 5.5): 1065.151; (8)ACD/KOC (pH 7.4): 1065.151; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 65.421 cm³; (15)Molar Volume: 198.584 cm³; (16)Surface Tension: 49.18 dyne/cm; (17)Density: 1.391 g/cm³; (18)Flash Point: 145.932 °C; (19)Enthalpy of Vaporization: 55.912 kJ/mol; (20)Boiling Point: 317.686 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)OC(=O)N1CCC(=CBr)CC1
(2)InChI: InChI=1/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8H,4-7H2,1-3H3
(3)InChIKey: IYVCMYUDZHFNJM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8H,4-7H2,1-3H3
(5)Std. InChIKey: IYVCMYUDZHFNJM-UHFFFAOYSA-N