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    Technical details about CAS 477600-71-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 477600-71-8

    BUILDING BLOCK

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    2D Structure
    Also known as: 477600-71-8, (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid, Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2), (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine), Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] di-p-toluyl-l-tartrate, Mfcd22495378
    Molecular Formula
    C48H62N4O8
    Molecular Weight
    823.0  g/mol
    InChI Key
    WGDVABTUJQIMJG-BKIDXARTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
    2.1.2 InChI
    InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1
    2.1.3 InChI Key
    WGDVABTUJQIMJG-BKIDXARTSA-N
    2.1.4 Canonical SMILES
    CC1CCN(CC1NC)CC2=CC=CC=C2.CC1CCN(CC1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 477600-71-8

    2. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid

    3. Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2)

    4. (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic Acid; Bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine)

    5. Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] Di-p-toluyl-l-tartrate

    6. Mfcd22495378

    7. Schembl2148139

    8. Ampd00106

    9. Dtxsid20736793

    10. Akos015999722

    11. Am85781

    12. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)

    13. Ac-29294

    14. Ds-17467

    15. Cs-0006920

    16. P13228

    17. A847821

    18. (1s,2s)-(-)-1,2-diaminocyclohexane-n,n-bis(2-diphenylphosphino-1-naphthoyl)

    19. (2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--(3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine (1/2)

    20. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis(4-methylbenzoyloxy)succinate)

    21. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1)

    22. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)(2:1)

    23. Butanedioic Acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2r,3r)-, Compd. With(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 823.0 g/mol
    Molecular Formula C48H62N4O8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count15
    Exact Mass822.45676495 g/mol
    Monoisotopic Mass822.45676495 g/mol
    Topological Polar Surface Area158 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity732
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3