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    CAS 57113-90-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 57113-90-3, Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate, Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate, Methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate, Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester, Methyl 2-(boc-amino)-3-nitrobenzoate
    Molecular Formula
    C13H16N2O6
    Molecular Weight
    296.28  g/mol
    InChI Key
    VEDIIGMQOAWKGH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
    2.1.3 InChI Key
    VEDIIGMQOAWKGH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 57113-90-3

    2. Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate

    3. Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

    4. Methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate

    5. Benzoic Acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

    6. Methyl 2-(boc-amino)-3-nitrobenzoate

    7. Methyl 2-((tert-butoxycarbonyl)-amino)-3-nitrobenzoate

    8. 2-(tert-butoxycarbonylamino)-3-nitrobenzoic Acid Methyl Ester

    9. Methyl 2-(n-tert-butoxycarbonylamino)-3-nitrobenzoate

    10. Methyl 2-t-butoxycarbonylamino-3-nitrobenzoate

    11. Schembl1421011

    12. Dtxsid60433451

    13. Bcp12902

    14. Mfcd06797690

    15. Akos015960476

    16. Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

    17. Ds-4302

    18. Ac-11269

    19. Db-049938

    20. Cs-0188371

    21. Ft-0672211

    22. M2797

    23. 2-(boc-amino)-3-nitrobenzoic Acid Methyl Ester

    24. Methyl 2-tert-butoxycarbonylamino-3-nitrobenzoate

    25. Methyl 2-((t-butoxycarbonyl)amino)-3-nitrobenzoate

    26. Methyl2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

    27. Benzoic Acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 296.28 g/mol
    Molecular Formula C13H16N2O6
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area110
    Heavy Atom Count21
    Formal Charge0
    Complexity412
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1