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    CAS 1007882-59-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1007882-59-8, (s)-tert-butyl 2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Tert-butyl (2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Tert-butyl (2s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, (s)-tert-butyl 2-[5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Schembl45280
    Molecular Formula
    C12H18BrN3O2
    Molecular Weight
    316.19  g/mol
    InChI Key
    GAZHEEFWONCMGH-QMMMGPOBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
    2.1.3 InChI Key
    GAZHEEFWONCMGH-QMMMGPOBSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)Br
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1007882-59-8

    2. (s)-tert-butyl 2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    3. Tert-butyl (2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    4. Tert-butyl (2s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    5. (s)-tert-butyl 2-[5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    6. Schembl45280

    7. Dtxsid00717969

    8. Amy21719

    9. Cs-m3324

    10. (s)-tert-butyl2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    11. Mfcd20924734

    12. Zinc71973771

    13. Akos037644346

    14. 1-pyrrolidinecarboxylic Acid, 2-(5-bromo-1h-imidazol-2-yl)-, 1,1-dimethylethyl Ester, (2s)-

    15. Ac-31316

    16. As-51527

    17. P12876

    18. A855523

    19. 1-boc-(2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine

    20. (5)-tert-butyl 2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    21. (s)-tert-butyl 2- (4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    22. Tert-butyl (s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    23. (s)2-(4-bromo-1h-imidazol-2-yl)-pyrrolidine-1-carboxylic Acid Tert-butyl Ester

    24. Tert-butyl (s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

    2.3 Create Date
    2012-02-23
    3 Chemical and Physical Properties
    Molecular Weight 316.19 g/mol
    Molecular Formula C12H18BrN3O2
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass315.05824 g/mol
    Monoisotopic Mass315.05824 g/mol
    Topological Polar Surface Area58.2 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity319
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1