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| CAS No.: | 154591-03-4 |
|---|---|
| Name: | 4-[4-[5-[(Acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C21H29FN4O5 |
| Molecular Weight: | 436.483 |
| Synonyms: | 4-[4-[5-[(Acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester; |
| Density: | 1.26 g/cm3 |
| Boiling Point: | 631 °C at 760 mmHg |
| Flash Point: | 335.4 °C |
| PSA: | 91.42000 |
| LogP: | 2.80290 |
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Specification
The 4-[4-[5-[(Acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester, with the cas number 154591-03-4, is also called 1-Piperazinecarboxylicacid, 4-[4-[5-[(acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-,1,1-dimethylethyl ester. The systematic name is tert-butyl 4-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)piperazine-1-carboxylate. Its molecular formula is C21H29FN4O5.
The properties of the chemical are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.47; (7)ACD/KOC (pH 5.5): 15.46; (8)ACD/KOC (pH 7.4): 99.54; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 82.63 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 109.74 cm3; (15)Molar Volume: 346.2 cm3; (16)Polarizability: 43.5×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Enthalpy of Vaporization: 93.32 kJ/mol; (19)Vapour Pressure: 7.83×10-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC[C@@H]3OC(=O)N(c2ccc(N1CCN(C(=O)OC(C)(C)C)CC1)c(F)c2)C3)C
(2)InChI: InChI=1/C21H29FN4O5/c1-14(27)23-12-16-13-26(20(29)30-16)15-5-6-18(17(22)11-15)24-7-9-25(10-8-24)19(28)31-21(2,3)4/h5-6,11,16H,7-10,12-13H2,1-4H3,(H,23,27)/t16-/m0/s1
(3)InChIKey: BSFUZARYGMVPEP-INIZCTEOBE