1-Azabicyclo[2.2.2]octane-3-carboxylicacid, ethyl ester

The 1-Azabicyclo[2. 2. 2]octane-3-carboxylicacid, ethyl ester, with the CAS registry number of 6238-33-1, is also known as 3-Carbethoxyquinuclidine. It belongs to the product category of Quinuclidine Derivatives. This chemical's molecular formula is C₁₀H₁₇NO₂ and molecular weight is 183.25. What's more, its systematic name is called Ethyl 1-azabicyclo[2. 2. 2]octane-3-carboxylate.

Physical properties about 1-Azabicyclo[2. 2. 2]octane-3-carboxylicacid, ethyl ester are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 49.95 cm³; (15)Molar Volume: 167.6 cm³; (16)Polarizability: 19.8×10^-24 cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 89.6 °C; (20)Enthalpy of Vaporization: 47.77 kJ/mol; (21)Boiling Point: 240.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0373 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Quiniuclidin-3-yl-methanol. The reaction needs reagent LiAlH₄ and solvent Diethyl ether. Other condition of this reaction is reaction time of 2 hours at heating. The yield is about 91 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C1CN2CCC1CC2
(2) InChI: InChI=1/C10H17NO2/c1-2-13-10(12)9-7-11-5-3-8(9)4-6-11/h8-9H,2-7H2,1H3
(3) InChIKey: ZNYZKXCVJJQSEU-UHFFFAOYAG