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    Technical details about CAS 113400-36-5, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 113400-36-5

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    2D Structure
    1. Also known as: 113400-36-5, Boc-pyr-obzl, Boc-l-pyroglutamic acid benzyl ester, 2-o-benzyl 1-o-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, 2-benzyl 1-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, Mfcd04115781
    Molecular Formula
    C17H21NO5
    Molecular Weight
    319.4  g/mol
    InChI Key
    TZNBTMCEMLXYEM-ZDUSSCGKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-O-benzyl 1-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
    2.1.2 InChI
    InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
    2.1.3 InChI Key
    TZNBTMCEMLXYEM-ZDUSSCGKSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)OCC2=CC=CC=C2
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1[C@@H](CCC1=O)C(=O)OCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 113400-36-5

    2. Boc-pyr-obzl

    3. Boc-l-pyroglutamic Acid Benzyl Ester

    4. 2-o-benzyl 1-o-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate

    5. 2-benzyl 1-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate

    6. Mfcd04115781

    7. Boc-pyroglutamic Acid Benzyl Ester

    8. N-boc-l-pyroglutamic Acid Benzyl Ester

    9. 1,2-pyrrolidinedicarboxylic Acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) Ester, (2s)-

    10. Benzyl N-boc-l-pyroglutamate

    11. Schembl842288

    12. Chembl4986595

    13. Dtxsid40429019

    14. 2-benzyl 1-(tert-butyl) (s)-5-oxopyrrolidine-1,2-dicarboxylate

    15. Amy25338

    16. Bcp11762

    17. Zinc6658294

    18. Akos015892814

    19. Ds-14429

    20. Benzyl N-tert-butoxycarbonyl-5-oxoprolinate

    21. Cs-0013195

    22. Benzyl N-tert-butoxycarbonyl-(2s)-pyroglutamate

    23. A850867

    24. Benzyl (2s)-n-tert-butoxycarbonyl-5-oxoprolinate

    25. Benzyl (s)-1-boc-5-oxopyrrolidine-2-carboxylate

    26. J-519913

    27. 1-(tert-butoxycarbonyl)-5-oxo-l-proline Benzyl Ester

    28. Z1688198408

    29. 2-benzyl 1-tert-butyl(2s)-5-oxopyrrolidine-1,2-dicarboxylate

    30. (2s)5-oxo-pyrrolidine-1,2-dicarboxylic Acid 2-benzyl Ester 1-tert-butyl Ester

    31. (s)-5-oxo-pyrrolidine-1,2-dicarboxylic Acid 2-benzyl Ester 1-tert-butyl Ester

    2.3 Create Date
    2006-07-30
    3 Chemical and Physical Properties
    Molecular Weight 319.4 g/mol
    Molecular Formula C17H21NO5
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass319.14197277 g/mol
    Monoisotopic Mass319.14197277 g/mol
    Topological Polar Surface Area72.9 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity462
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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