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    CAS 338990-31-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 338990-31-1, [2-[1-chloroethoxycarbonyl(methyl)amino]pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate, Cid 11281469, Mfcd30184953, (2-(((1-chloroethoxy)carbonyl) (methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino) acetate;, (2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl n-(tert-butoxycarbonyl)-n-methylglycinate;(2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate
    Molecular Formula
    C18H26ClN3O6
    Molecular Weight
    415.9  g/mol
    InChI Key
    KXWGVTDANRDXRN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[1-chloroethoxycarbonyl(methyl)amino]pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
    2.1.2 InChI
    InChI=1S/C18H26ClN3O6/c1-12(19)27-17(25)22(6)15-13(8-7-9-20-15)11-26-14(23)10-21(5)16(24)28-18(2,3)4/h7-9,12H,10-11H2,1-6H3
    2.1.3 InChI Key
    KXWGVTDANRDXRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(OC(=O)N(C)C1=C(C=CC=N1)COC(=O)CN(C)C(=O)OC(C)(C)C)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 338990-31-1

    2. [2-[1-chloroethoxycarbonyl(methyl)amino]pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

    3. Cid 11281469

    4. Mfcd30184953

    5. (2-(((1-chloroethoxy)carbonyl) (methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino) Acetate;

    6. (2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl N-(tert-butoxycarbonyl)-n-methylglycinate;(2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate

    7. (2-{[(1-chloroethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl 2-{[(tert-butoxy)carbonyl](methyl)amino}acetate

    8. N-methyl-n-(3-[((n-tert-butoxycarbonyl-n-methylamino)acetoxy)methyl]pyridin-2-yl)carbamic Acid 1-chloroethyl Ester

    9. N-methyl-n-(3-[((n-tert-butoxycarbonyl-n-methylamino)acetoxy)methyl)pyridin-2-yl]carbamic Acid 1-chloroethyl Ester

    10. Schembl7736866

    11. Bcp15295

    12. Cs-m3665

    13. Sb21150

    14. [2-[[(1-chloroethoxy)carbonyl](methyl)amino]pyridin-3-yl]methyl 2-[boc(methyl)amino]acetate

    15. (2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl N-(tert-butoxycarbonyl)-n-methylglycinate

    16. Ac-30712

    17. Ds-11368

    18. Sy121918

    19. Db-115263

    20. F17156

    21. A875159

    22. (2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)

    23. (2-(((1-chloroethoxy)carbonyl) (methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino) Acetate

    24. (2-(((1-chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl2-((tert-butoxycarbonyl)(methyl)amino)acetate

    25. Glycine,n-((1,1-dimethylethoxy)carbonyl)-n-methyl-,(2-(((1-chloroethoxy)carbonyl)methylamino)-3-pyridinyl)methyl Ester

    26. N-methyl-n-[3-[[[methyl(tert-butoxycarbonyl)amino]acetoxy]methyl]-2-pyridyl]carbamic Acid 1-chloroethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 415.9 g/mol
    Molecular Formula C18H26ClN3O6
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count10
    Exact Mass415.1510133 g/mol
    Monoisotopic Mass415.1510133 g/mol
    Topological Polar Surface Area98.3 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity554
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1