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Overview of CAS 125971-94-0

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((4R,6R)-6-Cyanomethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic acid tert-butyl ester
PharmaCompass
((4R,6R)-6-Cyanomethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic acid tert-butyl ester
Also known as: 125971-94-0, (4r,6r)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate, 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, (4r,6r)-t-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate, (4r-cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate
Molecular Formula
C14H23NO4
Molecular Weight
269.341  g/mol
InChI Key
DPNRMEJBKMQHMC-GHMZBOCLSA-N

1 2D Structure

((4R,6R)-6-Cyanomethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic acid tert-butyl ester

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 125971-94-0

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

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

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

5. (4r,6r)-t-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

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

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

8. Ak-50665

9. Pubchem5924

10. Ac1mc0s5

11. Schembl1261056

12. Ctk8a9608

13. Dtxsid60370195

14. Molport-003-936-205

15. Ebd34864

16. Ks-000015ji

17. Zinc4284040

18. Anw-18567

19. Cb-398

20. Ct0011

21. Mfcd03093958

22. Sbb067081

23. Akos015836105

24. Akos015900124

25. Ac-6849

26. Am90282

27. An-6900

28. Rp29586

29. Rtr-003835

30. Aj-50159

31. As-13571

32. He004056

33. He304101

34. I734

35. Kb-62884

36. Sy017387

37. Ab0013864

38. Ab1009642

39. Ax8005737

40. Db-018023

41. St2419908

42. Tl8000705

43. B3642

44. Ft-0656998

45. St50405960

46. 64549p

47. 71b940

48. 971b940

49. C-16920

50. I14-2702

51. Q-102783

52. (3r,5r)-6-cyano-3,5-(isopropylidenebisoxy)hexanoic Acid Tert-butyl Ester

53. (4r,3r)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

54. (4r,6r)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4acetate

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

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

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

58. ((4r,6r)-6-cyanomethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic Acid Tert-butyl Ester

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

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

61. (4r Cis) 1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

62. (4r Cis) 1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane4-acetate

63. (4r,6r)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

64. (4r,cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

65. (4r-cis)-1,1 Dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

66. (4r-cis)-1,1-dimethyethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

67. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4 -acetate

68. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

69. (4r-cis)-1,1-dimethylethyl 6-cyanomethyl-2,2-dimethyl1,3-dioxane-4-acetate

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

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

72. (2s)-2-(butylsulfonylamino)-3-{4-[4-(4-piperidyl)butoxy}phenyl Propanoic Acid; N-(butylsulfonyl)-o-[4-(4-piperidinyl)butyl]-l-tyrosine

73. 1,3-dioxane-4-acetic Acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

2.3 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 269.341 g/mol
Molecular Formula C14H23NO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass269.163 g/mol
Monoisotopic Mass269.163 g/mol
Topological Polar Surface Area68.6 A^2
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
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