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    CAS 204255-06-1

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    CAS 204255-06-1
    Also known as: 204255-06-1, Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate, 1-cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3r,4r,5s)-, Schembl13448858, Dtxsid30942606, Zinc22012077
    Molecular Formula
    C16H26N4O4
    Molecular Weight
    338.40  g/mol
    InChI Key
    MPTCBJSPQVJIPZ-RRFJBIMHSA-N
    1 2D Structure

    CAS 204255-06-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
    2.1.2 InChI
    InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1
    2.1.3 InChI Key
    MPTCBJSPQVJIPZ-RRFJBIMHSA-N
    2.1.4 Canonical SMILES
    CCC(CC)OC1C=C(CC(C1NC(=O)C)N=[N+]=[N-])C(=O)OCC
    2.1.5 Isomeric SMILES
    CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=[N+]=[N-])C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 204255-06-1

    2. Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

    3. 1-cyclohexene-1-carboxylic Acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-

    4. Schembl13448858

    5. Dtxsid30942606

    6. Zinc22012077

    7. Akos015901826

    8. 1-cyclohexene-1-carboxylic Acid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-

    9. Ethyl (3r, 4r, 5s)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

    10. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethyl Propoxy)-1-cyclohexene-1-carboxylate

    11. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

    12. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

    13. Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-(3-pentyloxy)cyclohex-1-ene-carboxylate

    14. N-{6-azido-4-(ethoxycarbonyl)-2-[(pentan-3-yl)oxy]cyclohex-3-en-1-yl}ethanimidic Acid

    15. (3r,4r,5s)-4-acetylamino-5-azido-3-(1-ethyl-propoxy)cyclohex-1-enecarboxylic Acid Ethyl Ester

    16. (3r,4r,5s)-4-acetylamino-5-azido-3-(1-ethylpropoxy)cyclohex-1-enecarboxylic Acid Ethyl Ester

    17. 3beta-(1-ethylpropoxy)-4alpha-(acetylamino)-5beta-azidocyclohexene-1-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 338.40 g/mol
    Molecular Formula C16H26N4O4
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass338.19540532 g/mol
    Monoisotopic Mass338.19540532 g/mol
    Topological Polar Surface Area79 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity524
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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