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CAS No.: | 299920-47-1 |
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Name: | 1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H13NO3 |
Molecular Weight: | 171.196 |
Synonyms: | 1-Isopropyl-5-oxo-3-pyrrolidinecarboxylicacid; |
Density: | 1.217 g/cm3 |
Boiling Point: | 358.3 °C at 760 mmHg |
Flash Point: | 170.5 °C |
PSA: | 57.61000 |
LogP: | 0.26580 |
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The CAS registry number of 3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- is 299920-47-1. It belongs to the product category of Isopropyl. This chemical is also named as 1-Isopropyl-5-oxopyrrolidine-3-carboxylic acid. In addition, its molecular formula is C8H13NO3 and molecular weight is 171.1937. Its IUPAC name is called 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid.
Physical properties about 3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- are: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): -3.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.51; (13)Molar Refractivity: 42.11 cm3; (14)Molar Volume: 140.6 cm3; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.217 g/cm3; (17)Flash Point: 170.5 °C; (18)Enthalpy of Vaporization: 66.32 kJ/mol; (19)Boiling Point: 358.3 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1CC(=O)N(C(C)C)C1
(2)InChI: InChI=1/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)
(3)InChIKey: YKWIPHFVESIOGN-UHFFFAOYAO