CAS 143527-70-2

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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

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 Formula	C₁₇H₂₃NO₅
Molecular Weight	321.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	321.15762283 g/mol
Monoisotopic Mass	321.15762283 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	462
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1