| Identification | |
| Name: | 1,3-Pyrrolidinedicarboxylicacid, 4-hydroxy-, 1-(1,1-dimethylethyl) 3-ethyl ester, (3S,4R)- |
| Synonyms: | (3S,4R)-1-tert-butyl 3-ethyl 4-hydroxypyrrolidine-1,3-dicarboxylate; |
| CAS: | 849935-85-9 |
| Molecular Formula: | C12H21 N O5 |
| Molecular Weight: | 259.30 |
| InChI: | InChI=1/C12H21NO5/c1-5-12(9(15)16)7-13(6-8(12)14)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m0/s1 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.222g/cm3 |
| Refractive index: | 1.512 |
| Specification: |
The (3S,4R)-1-tert-Butyl 3-ethyl 4-hydroxypyrrolidine-1,3-dicarboxylate with cas registry number of 849935-85-9, is also called 1,3-Pyrrolidinedicarboxylicacid, 4-hydroxy-, 1-(1,1-dimethylethyl) 3-ethyl ester, (3S,4R)- . Physical properties of (3S,4R)-1-tert-Butyl 3-ethyl 4-hydroxypyrrolidine-1,3-dicarboxylate : (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.004; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.94; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 87.07 Å2; (12)Index of Refraction: 1.513; (13)Molar Refractivity: 63.758 cm3; (14)Molar Volume: 212.198 cm3; (15)Polarizability: 25.276×10-24cm3; (16)Surface Tension: 49.436 dyne/cm; (17)Enthalpy of Vaporization: 75.233 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C. You can still convert the following datas into molecular structure: (1)SMILES:CCC1(CN(C[C@@H]1O)C(=O)OC(C)(C)C)C(=O)O; (2)InChI:InChI=1/C12H21NO5/c1-5-12(9(15)16)7-13(6-8(12)14)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16)/t8-,12?/m0/s1; (3)InChIKey:LWDTYSPXNWXUFS-KBPLZSHQBB; (4)Std. InChI:InChI=1S/C12H21NO5/c1-5-12(9(15)16)7-13(6-8(12)14)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16)/t8-,12?/m0/s1; (5)Std. InChIKey:LWDTYSPXNWXUFS-KBPLZSHQSA-N. |
| Safety Data | |
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