β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester

The β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester, with the CAS registry number 3619-64-5, has the systematic name of diethyl 3,3'-(ethylimino)dipropanoate (non-preferred name). It is also called ethyl 3-[(3-ethoxy-3-oxopropyl)-ethylamino]propanoate. And the molecular formula of the chemical is C₁₂H₂₃NO₄.

The characteristics of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester are as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 55.84 Å²; (7)Index of Refraction: 1.451; (8)Molar Refractivity: 64.91 cm³; (9)Molar Volume: 240.8 cm³; (10)Polarizability: 25.73×10^-24cm³; (11)Surface Tension: 34.7 dyne/cm; (12)Density: 1.018 g/cm³; (13)Flash Point: 140.6 °C; (14)Enthalpy of Vaporization: 54.95 kJ/mol; (15)Boiling Point: 308.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000665 mmHg at 25°C. 

Preparation of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester: This chemical can be prepared by ethylamine and 3-bromo-propionic acid ethyl ester. The reaction will need reagent Et₃N, and the menstruum acetonitrile. The reaction temperature of 80°C, and the yield is about 84%. 

Uses of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester: It can be used to produce 1-ethyl-4-oxo-piperidine-3-carboxylic acid ethyl ester. This reaction will need reagent NaH, and the menstruum toluene and ethanol. The reaction also need heating, and the yield is about 100%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCN(CCC(=O)OCC)CC
(2)InChI: InChI=1/C12H23NO4/c1-4-13(9-7-11(14)16-5-2)10-8-12(15)17-6-3/h4-10H2,1-3H3
(3)InChIKey: DLRYTAOWFPFCRX-UHFFFAOYAE