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CAS No.: | 1027-35-6 |
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Name: | Ethyl 1-benzyl-4-oxo-pyrrolidine-3-carboxylate |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C14H17NO3 |
Molecular Weight: | 247.294 |
Synonyms: | 3-Pyrrolidinecarboxylicacid, 1-benzyl-4-oxo-, ethyl ester (7CI,8CI);1-Benzyl-4-oxopyrrolidine-3-carboxylicacid ethyl ester;Ethyl 1-benzyl-4-pyrrolidone-3-carboxylate;NSC 121147;Ethyl 4-oxo-1-(phenylmethyl)pyrrolidine-3-carboxylate; |
Density: | 1.184 g/cm3 |
Boiling Point: | 358.1 °C at 760 mmHg |
Flash Point: | 170.4 °C |
PSA: | 46.61000 |
LogP: | 1.18850 |
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The 3-Pyrrolidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester, with the CAS registry number 1027-35-6, is also known as Ethyl 4-oxo-1-(phenylmethyl)pyrrolidine-3-carboxylate. This chemical's molecular formula is C14H17NO3 and molecular weight is 247.289680. What's more, its IUPAC name is Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate.
Physical properties about 3-Pyrrolidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 46.61 Å2; (7)Index of Refraction: 1.554; (8)Molar Refractivity: 66.89 cm3; (9)Molar Volume: 208.6 cm3; (10)Polarizability: 26.51×10-24 cm3; (11)Surface Tension: 48.1 dyne/cm; (12)Density: 1.184 g/cm3; (13)Flash Point: 170.4 °C; (14)Enthalpy of Vaporization: 60.36 kJ/mol; (15)Boiling Point: 358.1 °C at 760 mmHg; (16)Vapour Pressure: 2.6E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CN(Cc1ccccc1)CC2C(=O)OCC
(2) InChI: InChI=1/C14H17NO3/c1-2-18-14(17)12-9-15(10-13(12)16)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
(3) InChIKey: XLKXIFXOWMGWNT-UHFFFAOYAC