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    571189-16-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 571189-16-7, 1-boc-4-(6-nitro-3-pyridyl)piperazine, 1-boc-4-(6-nitropyridin-3-yl)piperazine, 4-(6-nitro-pyridin-3-yl)-piperazine-1-carboxylic acid tert-butyl ester, Mfcd11849291, 1-piperazinecarboxylic acid, 4-(6-nitro-3-pyridinyl)-, 1,1-dimethylethyl ester
    Molecular Formula
    C14H20N4O4
    Molecular Weight
    308.33  g/mol
    InChI Key
    SUWKOEMQNOBJEQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
    2.1.3 InChI Key
    SUWKOEMQNOBJEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 571189-16-7

    2. 1-boc-4-(6-nitro-3-pyridyl)piperazine

    3. 1-boc-4-(6-nitropyridin-3-yl)piperazine

    4. 4-(6-nitro-pyridin-3-yl)-piperazine-1-carboxylic Acid Tert-butyl Ester

    5. Mfcd11849291

    6. 1-piperazinecarboxylic Acid, 4-(6-nitro-3-pyridinyl)-, 1,1-dimethylethyl Ester

    7. Ec 801-163-8

    8. Schembl1392727

    9. Schembl17525877

    10. Amy1839

    11. Dtxsid00459953

    12. Suwkoemqnobjeq-uhfffaoysa-n

    13. Bcp11900

    14. Cs-b0331

    15. Akos009103755

    16. Ab91571

    17. Ac-31707

    18. Ds-17740

    19. Sy056804

    20. 1-boc-4-(6-nitro-pyridin-3-yl)-piperazine

    21. Ft-0697064

    22. En300-178893

    23. A869755

    24. Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-carboxylate

    25. Tert-butyl4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

    26. Tert.-butyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate

    27. 4-(6-nitro-pyridin-3-yl)-piperazine-1-carboxylic Acid Tert-butyl Ester;

    28. 4-(6-nitropyridin-3-yl)piperazine-1-carboxylic Acid Tert-butyl Ester

    29. 1-piperazinecarboxylic Acid,4-(6-nitro-3-pyridinyl)-,1,1-dimethylethyl Ester

    30. 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylic Acid, 1,1-dimethylethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 308.33 g/mol
    Molecular Formula C14H20N4O4
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area91.5
    Heavy Atom Count22
    Formal Charge0
    Complexity410
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1