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CAS No.: | 84348-38-9 |
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Name: | (S)-4-METHYLENE-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C11H17NO4 |
Molecular Weight: | 227.26 |
Synonyms: | 1,2-Pyrrolidinedicarboxylicacid, 4-methylene-, 1-(1,1-dimethylethyl) ester, (S)-;N-tert-Butoxycarbonyl-4-methylene-L-proline;1-(tert-butoxycarbonyl)-4-methylidene-L-proline;1,2-pyrrolidinedicarboxylic acid, 4-methylene-, 1-(1,1-dimethylethyl) ester, (2S)-; |
Density: | 1.18 g/cm3 |
Melting Point: | 110-114 °C |
Boiling Point: | 349.859 °C at 760 mmHg |
Flash Point: | 165.389 °C |
Solubility: | Insoluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 66.84000 |
LogP: | 1.57450 |
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The 1,2-Pyrrolidinedicarboxylicacid, 4-methylene-, 1-(1,1-dimethylethyl) ester, (2S)-, with the CAS registry number 84348-38-9, has the systematic name of 1-(tert-butoxycarbonyl)-4-methylidene-L-proline. It belongs to the product category of Pharmaceuticals. And the molecular formula of this chemical is C11H17NO4.
The physical properties of 1,2-Pyrrolidinedicarboxylicacid, 4-methylene-, 1-(1,1-dimethylethyl) ester, (2S)- are as following: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 57.846 cm3; (15)Molar Volume: 192.387 cm3; (16)Polarizability: 22.932×10-24cm3; (17)Surface Tension: 43.724 dyne/cm; (18)Density: 1.181 g/cm3; (19)Flash Point: 165.389 °C; (20)Enthalpy of Vaporization: 65.308 kJ/mol; (21)Boiling Point: 349.859 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CC(=C)C[C@H]1C(O)=O
(2)InChI: InChI=1/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/t8-/m0/s1
(3)InChIKey: ULLGRIBXGPATMA-QMMMGPOBBD