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| CAS No.: | 143527-70-2 |
|---|---|
| Name: | (4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C17H23NO5 |
| Molecular Weight: | 321.373 |
| Synonyms: | 3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S-trans)-;(4S,5R)-5-Carboxy-2,2-dimethyl-4-phenyl-3-(tert-butoxycarbonyl)oxazolidine;(4S,5R)-N-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylicacid;(4S,5R)-N-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid;(4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl) ester; |
| EINECS: | 1806241-263-5 |
| Density: | 1.178 g/cm3 |
| Melting Point: | 112.0 to 116.0 °C |
| Boiling Point: | 459.009 °C at 760 mmHg |
| Flash Point: | 231.4 °C |
| Appearance: | off-white semi solid |
| PSA: | 76.07000 |
| LogP: | 3.12220 |
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Specification
The systematic name of 3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S,5R)- is (4S,5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid. With the CAS registry number 143527-70-2, it is also named as (4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl) ester. The product's categories are Various Intermediates; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white semi solid, which is used as docetaxel or paclitaxel intermediate. In addition, its molecular formula is C17H23NO5 and molecular weight is 321.37.
The other characteristics of 3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S,5R)- can be summarized as: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 76.07 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 83.695 cm3; (15)Molar Volume: 272.85 cm3; (16)Polarizability: 33.179×10-24cm3; (17)Surface Tension: 42.76 dyne/cm; (18)Density: 1.178 g/cm3; (19)Flash Point: 231.4 °C; (20)Enthalpy of Vaporization: 75.804 kJ/mol; (21)Boiling Point: 459.009 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)N2[C@@H](c1ccccc1)[C@@H](OC2(C)C)C(=O)O
(2)InChI: InChI=1/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
(3)InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZBQ
(4)Std. InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
(5)Std. InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZSA-N