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    CAS 125971-94-0

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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