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    CAS 134795-25-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 134795-25-8, 291775-59-2, 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (1r,3s,4s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (3s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (1s,3r,4r)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
    Molecular Formula
    C12H19NO4
    Molecular Weight
    241.28  g/mol
    InChI Key
    IFAMSTPTNRJBRG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
    2.1.3 InChI Key
    IFAMSTPTNRJBRG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 134795-25-8

    2. 291775-59-2

    3. 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    4. (1r,3s,4s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    5. (3s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    6. (1s,3r,4r)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    7. 869682-22-4

    8. Schembl203763

    9. (1s,3r,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    10. Racemic-(3s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    11. Bcp26040

    12. 2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylicacid

    13. Mfcd17926552

    14. Ab86149

    15. Sb15907

    16. Sb15908

    17. Am803168

    18. As-41719

    19. Db-063042

    20. Cs-0135331

    21. Ft-0709571

    22. Ft-0773795

    23. J-017424

    24. 2-(t-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    25. 2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    26. 2-aza-bicyclo[2.2.1]heptane-2,3-dicarboxylic Acid 2-tert-butyl Ester

    27. 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic Acid 2-tert-butyl Ester

    28. (1r,3s,4s)-2-(tert-butoxycarbonyl)-2-aza-bicyclo[2.2.1]heptane-3-carboxylic Acid

    29. (1r,3s,4s)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

    30. 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic Acid, 2-(1,1-dimethylethyl) Ester, (1s,3s,4r)-

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 241.28 g/mol
    Molecular Formula C12H19NO4
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass241.13140809 g/mol
    Monoisotopic Mass241.13140809 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity347
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1