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    CAS 1256387-87-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1256387-87-7, (1r,3s,4s)-2-tert-butyl-3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, (2-((1r,3s,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1h-benzo[d]imidazol-6-yl)boronic acid pinacol ester, Tert-butyl (1r,3s,4s)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate, Schembl2707680, Cs-m3581
    Molecular Formula
    C24H34BN3O4
    Molecular Weight
    439.4  g/mol
    InChI Key
    MYPUONINDNZBTH-GMBSWORKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C24H34BN3O4/c1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25/h9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27)/t14-,16+,19-/m0/s1
    2.1.3 InChI Key
    MYPUONINDNZBTH-GMBSWORKSA-N
    2.1.4 Canonical SMILES
    B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)C4C5CCC(C5)N4C(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1256387-87-7

    2. (1r,3s,4s)-2-tert-butyl-3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    3. (2-((1r,3s,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1h-benzo[d]imidazol-6-yl)boronic Acid Pinacol Ester

    4. Tert-butyl (1r,3s,4s)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

    5. Schembl2707680

    6. Cs-m3581

    7. Mfcd28386938

    8. Akos027254314

    9. Akos032949634

    10. Zinc203685402

    11. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

    12. Ac-28974

    13. Ds-10372

    14. Tert-butyl (1s,2s,4r)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-3-azabicyclo[2.2.1]heptane-3-carboxylate

    15. F30001

    16. 1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    17. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

    18. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

    19. Tert-butyl (1r,3s,4s)-3-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-1,3-benzodiazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 439.4 g/mol
    Molecular Formula C24H34BN3O4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass439.2642367 g/mol
    Monoisotopic Mass439.2642367 g/mol
    Topological Polar Surface Area76.7 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity738
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1