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Also known as: 143527-70-2, (4s,5r)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid, (4s,5r)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid, Trans-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid, 143615-03-6, Docetaxel related compound 3 ((4s, 5r)-3-(tert-butoxycarbonyl)-2, 2-dimethyl-4-phenyloxazolidine-5-carboxylic acid)
Molecular Formula
C17H23NO5
Molecular Weight
321.4  g/mol
InChI Key
VAHXMEZCPGHDBJ-QWHCGFSZSA-N

CAS 143527-70-2
1 2D Structure

CAS 143527-70-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
2.1.2 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
2.1.3 InChI Key
VAHXMEZCPGHDBJ-QWHCGFSZSA-N
2.1.4 Canonical SMILES
CC1(N(C(C(O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
2.1.5 Isomeric SMILES
CC1(N([C@H]([C@@H](O1)C(=O)O)C2=CC=CC=C2)C(=O)OC(C)(C)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 143527-70-2

2. (4s,5r)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

3. (4s,5r)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

4. Trans-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

5. 143615-03-6

6. Docetaxel Related Compound 3 ((4s, 5r)-3-(tert-butoxycarbonyl)-2, 2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid)

7. Mfcd09263630

8. (4s,5r)-n-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid

9. Schembl286796

10. (4s,5r)-3-boc-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

11. Dtxsid50450238

12. Bcp13722

13. Zinc21982884

14. Akos015838260

15. Akos015888976

16. Ac-8776

17. Am84394

18. Ds-0461

19. (4s,5r)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

20. B4127

21. Cs-0002273

22. 527b702

23. (4s,5r)-3-(tboc)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic Acid

24. (4s,5r)-3-boc-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

25. T-butyl (4s,5r)-5-carboxy-2,2-di-methyl-4-phenyloxazolidine-3-carboxylate

26. (4s,5r)-2,2-dimethyl-4-phenyl-oxazolidine-3,5-dicarboxylic Acid 3-tert-butyl Ester

27. (4s,5r)-2,2-dimethyl-4-phenyloxazolidine-3,5-dicarboxylic Acid 3-tert-butyl Ester

28. (4s,5r)-3-tert-butoxycarbonyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid

29. 3,5-oxazolidinedicarboxylic Acid,2,2-dimethyl-4-phenyl-,3-(1,1-dimethylethyl)ester,(4s,5r)-

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 321.4 g/mol
Molecular Formula C17H23NO5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass321.15762283 g/mol
Monoisotopic Mass321.15762283 g/mol
Topological Polar Surface Area76.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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