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    Technical details about CAS 127626-37-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 127626-37-3

    BUILDING BLOCK

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    2D Structure
    Also known as: 127626-37-3, (4-nitrophenyl)methyl (2s,4r)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate, 4-nitrobenzyl (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate, (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl, Schembl7805407, Dtxsid30582324
    Molecular Formula
    C14H18N2O8S
    Molecular Weight
    374.37  g/mol
    InChI Key
    VEJXAWBFJHWZOI-QWHCGFSZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C14H18N2O8S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1
    2.1.3 InChI Key
    VEJXAWBFJHWZOI-QWHCGFSZSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO
    2.1.5 Isomeric SMILES
    CS(=O)(=O)O[C@@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 127626-37-3

    2. (4-nitrophenyl)methyl (2s,4r)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

    3. 4-nitrobenzyl (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate

    4. (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic Acid (4-nitrophenyl)methyl

    5. Schembl7805407

    6. Dtxsid30582324

    7. Zinc35070700

    8. (2s,4r)-1-p-nitrobenzyloxycarbonyl-4-methanesulfonyloxypyrrolidine-2-methanol

    9. Akos015966738

    10. Ac-22621

    11. (2s,4r)-2-hydroxymethyl-4-methylsulfonylxypyrrolidine-1-carboxylic Acid=4-nitrobenzyl

    12. (2s,trans)-4-nitrobenzyl2-(hydroxymethyl)-4-((methylsulfonyl)oxy)pyrrolidine-1-carboxylate

    13. (4-nitrophenyl)methyl (2s,4r)-2-(hydroxymethyl)-4-[(methanesulfonyl)oxy]pyrrolidine-1-carboxylate

    2.3 Create Date
    2007-06-18
    3 Chemical and Physical Properties
    Molecular Weight 374.37 g/mol
    Molecular Formula C14H18N2O8S
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass374.07838671 g/mol
    Monoisotopic Mass374.07838671 g/mol
    Topological Polar Surface Area147 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity577
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1