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    CAS 179324-87-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 179324-87-9, (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate, (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol ester trifluoroacetate, (r)-boroleu-(+)-pinanediol-cf3cooh, (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate trifluoroacetic acid salt, (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
    Molecular Formula
    C17H29BF3NO4
    Molecular Weight
    379.2  g/mol
    InChI Key
    SRFQKJZNJYTMNI-CDVUYJLHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
    2.1.2 InChI
    InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1
    2.1.3 InChI Key
    SRFQKJZNJYTMNI-CDVUYJLHSA-N
    2.1.4 Canonical SMILES
    B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.C(=O)(C(F)(F)F)O
    2.1.5 Isomeric SMILES
    B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)N.C(=O)(C(F)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 179324-87-9

    2. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate

    3. (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol Ester Trifluoroacetate

    4. (r)-boroleu-(+)-pinanediol-cf3cooh

    5. (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

    6. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic Acid

    7. (r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-trifluoroacetate

    8. (1r)-(s)-pinanediol 1-ammonium Trifluoroacetate-3-methylbutane-1-boronate

    9. Mfcd10566030

    10. Amy4256

    11. Dtxsid00658025

    12. (1r)-(s)-pinanediol 1-amino-3-methylbutane-1-boronate Trifluoroacetate, 99%

    13. (r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]-1-butanamine 2,2,2-trifluoroacetate

    14. Act03743

    15. Akos015896703

    16. Ac-2355

    17. Bs-2025

    18. Cs-w019140

    19. (r)-boroleu-(+)-pinanediol Tfa

    20. 4,6-methano-1,3,2-benzodioxaborole-2-methanamine, Hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphar,3as,4s,6s,7ar)-, 2,2,2-trifluoroacetate (1:1)

    21. (r)-boroleu-(+)-pinanedioltrifluoroacetate

    22. 324p879

    23. A846442

    24. Q-102518

    25. (?r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

    26. (1r)-(s)-pinanediol-1-amino-3-methylbutane-1-boronate, Trifluoroacetate

    27. (r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetate

    28. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]butan-1-amine; Trifluoroacetic Acid

    29. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluor Oacetate

    30. Trifluoroacetic Acid--(1r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-2h-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine (1/1)

    2.3 Create Date
    2009-11-02
    3 Chemical and Physical Properties
    Molecular Weight 379.2 g/mol
    Molecular Formula C17H29BF3NO4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count3
    Exact Mass379.2141731 g/mol
    Monoisotopic Mass379.2141731 g/mol
    Topological Polar Surface Area81.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity457
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2