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    Chemistry

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    Also known as: 59721-16-3, 4-hydroxy benzeneacetic acid 2-(dimethylamino)-2-oxoethyl ester, [2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate, Schembl2783150, Amy8615, Dtxsid80446129
    Molecular Formula
    C12H15NO4
    Molecular Weight
    237.25  g/mol
    InChI Key
    QFOYXHSRNCTJOV-UHFFFAOYSA-N
    CAS 59721-16-3
    1 2D Structure

    CAS 59721-16-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
    2.1.2 InChI
    InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3
    2.1.3 InChI Key
    QFOYXHSRNCTJOV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 59721-16-3

    2. 4-hydroxy Benzeneacetic Acid 2-(dimethylamino)-2-oxoethyl Ester

    3. [2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate

    4. Schembl2783150

    5. Amy8615

    6. Dtxsid80446129

    7. Zinc77293428

    8. Akos022173519

    9. Bs-49889

    10. Db-110742

    11. Cs-0143456

    12. Ft-0669321

    13. E78567

    14. (dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate

    15. 2-(dimethylamino)-2-oxoethyl2-(4-hydroxyphenyl)acetate

    16. P-hydroxyphenylacetic Acid (n,n-dimethylcarbamoyl)methyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 237.25 g/mol
    Molecular Formula C12H15NO4
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass237.10010796 g/mol
    Monoisotopic Mass237.10010796 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity270
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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