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Also known as: 125971-94-0, Tert-butyl (4r,6r)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate, Tert-butyl 2-((4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, Tert-butyl 2-[(4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate, Uw4bc1sfb0, 1357600-18-0
Molecular Formula
C14H23NO4
Molecular Weight
269.34  g/mol
InChI Key
DPNRMEJBKMQHMC-GHMZBOCLSA-N
FDA UNII
UW4BC1SFB0

CAS 125971-94-0
1 2D Structure

CAS 125971-94-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
2.1.2 InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
2.1.3 InChI Key
DPNRMEJBKMQHMC-GHMZBOCLSA-N
2.1.4 Canonical SMILES
CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CC#N)C
2.1.5 Isomeric SMILES
CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CC#N)C
2.2 Other Identifiers
2.2.1 UNII
UW4BC1SFB0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 125971-94-0

2. Tert-butyl (4r,6r)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

3. Tert-butyl 2-((4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

4. Tert-butyl 2-[(4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

5. Uw4bc1sfb0

6. 1357600-18-0

7. (4r,6r)-t-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

8. 1,3-dioxane-4-acetic Acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

9. (4r-cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

10. Mfcd03093958

11. (6r-cyanomethyl-2,2-dimethyl-(1,3)dioxan-4r-yl)acetic Acid Tert-butyl Ester

12. (4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

13. (4r-cis)-1, 1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

14. 1,1-dimethylethyl 2-[(4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

15. (4r,cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

16. Unii-uw4bc1sfb0

17. Schembl1261056

18. Dtxsid60370195

19. Zinc4284040

20. Ac7715

21. Akos015836105

22. Akos015900124

23. Ac-6849

24. Am90282

25. (4r,6r)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

26. As-13571

27. B3642

28. Cs-0128262

29. 71b940

30. I10007

31. 971b940

32. Q-102783

33. (3r,5r)-6-cyano-3,5-(isopropylidenebisoxy)hexanoic Acid Tert-butyl Ester

34. (4r,6r)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4acetate

35. Tert-butyl (3r,5r)-6-cyano-3,5-o-iso-propylidene-3,5-dihydroxyhexanoate

36. Tert-butyl 2-(cis-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

37. Tert-butyl2-(cis-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

38. ((4r,6r)-6-(cyanomethyl)-2,2-dimethyl-[1,3]dioxan-4-yl)acetic Acid Tert-butyl Ester

39. ((4r,6r)-6-cyanomethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic Acid Tert-butyl Ester

40. (+/-)-cis-1,1-dimethyl-ethyl 6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

41. (+/-)-cis-1,1-dimethylethyl 6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

42. (4r Cis) 1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

43. (4r Cis) 1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane4-acetate

44. (4r-cis)-1,1 Dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

45. (4r-cis)-1,1-dimethyethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

46. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4 -acetate

47. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

48. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl1,3-dioxane-4-acetate

49. Tert-butyl (4r,6r)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate, 97%

50. Tert-butyl [(4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 269.34 g/mol
Molecular Formula C14H23NO4
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass269.16270821 g/mol
Monoisotopic Mass269.16270821 g/mol
Topological Polar Surface Area68.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity375
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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