CAS 125971-94-0

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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

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 Formula	C₁₄H₂₃NO₄
Molecular Weight	269.34 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	269.16270821 g/mol
Monoisotopic Mass	269.16270821 g/mol
Topological Polar Surface Area	68.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	375
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