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    CAS 1129634-44-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1129634-44-1, (s)-5-boc-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid, (6s)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid, (5s)-6-tert-butoxycarbonyl-6-azaspiro[2.4]heptane-5-carboxylic acid
    Molecular Formula
    C12H19NO4
    Molecular Weight
    241.28  g/mol
    InChI Key
    VEIYKHIPSJIVRK-QMMMGPOBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
    2.1.2 InChI
    InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
    2.1.3 InChI Key
    VEIYKHIPSJIVRK-QMMMGPOBSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1129634-44-1

    2. (s)-5-boc-5-azaspiro[2.4]heptane-6-carboxylic Acid

    3. (6s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic Acid

    4. (6s)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

    5. (6s)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

    6. (5s)-6-tert-butoxycarbonyl-6-azaspiro[2.4]heptane-5-carboxylic Acid

    7. Mfcd11099673

    8. (s)-5-(tert-butoxycarbonyl)-5-azaspiro(2.4)heptane-6-carboxylic Acid

    9. (6r)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

    10. Schembl193274

    11. 5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic Acid

    12. Amy4209

    13. Dtxsid40653857

    14. Cs-m2570

    15. Zinc32628536

    16. Akos010366500

    17. 5-azaspiro[2.4]heptane-5,6-dicarboxylic Acid, 5-(1,1-dimethylethyl) Ester, (6s)-

    18. Ac-28381

    19. Ds-16827

    20. En300-39139

    21. (6s)-5-boc-5-azaspiro[2.4]heptane-6-carboxylic Acid

    22. (s)-5 -(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic Acid

    23. (s)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylicacid

    24. 6-azaspiro[2.4]heptane-5beta,6-dicarboxylic Acid 6-tert-butyl Ester

    2.3 Create Date
    2009-05-29
    3 Chemical and Physical Properties
    Molecular Weight 241.28 g/mol
    Molecular Formula C12H19NO4
    XLogP31.5
    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
    Complexity354
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1