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    CAS 14205-39-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Methyl 3-aminocrotonate, 14205-39-1, 21731-17-9, (z)-methyl 3-aminobut-2-enoate, Methyl (z)-3-aminobut-2-enoate, 3-aminocrotonic acid methyl ester
    Molecular Formula
    C5H9NO2
    Molecular Weight
    115.13  g/mol
    InChI Key
    XKORCTIIRYKLLG-ARJAWSKDSA-N
    FDA UNII
    R4X25GNG1J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (Z)-3-aminobut-2-enoate
    2.1.2 InChI
    InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
    2.1.3 InChI Key
    XKORCTIIRYKLLG-ARJAWSKDSA-N
    2.1.4 Canonical SMILES
    CC(=CC(=O)OC)N
    2.1.5 Isomeric SMILES
    C/C(=C/C(=O)OC)/N
    2.2 Other Identifiers
    2.2.1 UNII
    R4X25GNG1J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Methyl 3-aminocrotonate

    2. 14205-39-1

    3. 21731-17-9

    4. (z)-methyl 3-aminobut-2-enoate

    5. Methyl (z)-3-aminobut-2-enoate

    6. 3-aminocrotonic Acid Methyl Ester

    7. Methyl (2z)-3-aminobut-2-enoate

    8. Methyl (2z)-3-amino-2-butenoate

    9. Methyl Beta-aminocrotonate

    10. R4x25gng1j

    11. Methyl 3-amino-2-butenoate, (2z)-

    12. 2-butenoic Acid, 3-amino-, Methyl Ester

    13. Methyl 3-amino-2-butenoate

    14. 2-butenoic Acid, 3-amino-, Methyl Ester, (2z)-

    15. Methyl3-aminocrotonate

    16. Methyl (z)-3-aminocrotonate

    17. Methyl-3-aminocrotonate

    18. Nsc-65444

    19. Beta-aminocrotonic Acid Methyl Ester

    20. Mfcd00008072

    21. 3-amino-2-butenoic Acid Methyl Ester

    22. Methyl-3-aninocrotonate

    23. 3-aminocrotonic Acid Cinnamyl Ester

    24. Methyl 3-amino-crotonate

    25. Methyl-beta-aminocrotonate

    26. Methyl Beta-amino-crotonate

    27. Unii-r4x25gng1j

    28. 3-aminocrotonic Acid Methyl

    29. Schembl62212

    30. (z)-methyl3-aminobut-2-enoate

    31. 3-amino-2-butenoic Acid Methyl

    32. (z)-methyl-3-aminobut-2-enoate

    33. Dtxsid701245448

    34. 3-amino-crotonic Acid Methyl Ester

    35. Str02566

    36. Einecs 244-549-6

    37. Nsc 65444

    38. Zinc84843286

    39. Akos015854029

    40. Cs-w016602

    41. (z)-3-amino-but-2-enoic Acid Methyl Ester

    42. Am20080319

    43. En300-19128

    44. (z)-3-amino-but-2-enoic Acid Methyl Ester; Methyl

    45. Q-200361

    46. 2-butenoic Acid, 3-amino-, Methyl Ester, (z)-

    2.4 Create Date
    2005-09-10
    3 Chemical and Physical Properties
    Molecular Weight 115.13 g/mol
    Molecular Formula C5H9NO2
    XLogP30.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass115.063328530 g/mol
    Monoisotopic Mass115.063328530 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity118
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1