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    CAS 61312-87-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 61312-87-6, 4-isobutyl-2-pyrrolidinone, 4-(2-methylpropyl)pyrrolidin-2-one, 2-pyrrolidinone, 4-(2-methylpropyl)-, Hje0myu5xu, Pregabalin lactam impurity
    Molecular Formula
    C8H15NO
    Molecular Weight
    141.21  g/mol
    InChI Key
    GUGXRXLTTHFKHC-UHFFFAOYSA-N
    FDA UNII
    HJE0MYU5XU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(2-methylpropyl)pyrrolidin-2-one
    2.1.2 InChI
    InChI=1S/C8H15NO/c1-6(2)3-7-4-8(10)9-5-7/h6-7H,3-5H2,1-2H3,(H,9,10)
    2.1.3 InChI Key
    GUGXRXLTTHFKHC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC1CC(=O)NC1
    2.2 Other Identifiers
    2.2.1 UNII
    HJE0MYU5XU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 61312-87-6

    2. 4-isobutyl-2-pyrrolidinone

    3. 4-(2-methylpropyl)pyrrolidin-2-one

    4. 2-pyrrolidinone, 4-(2-methylpropyl)-

    5. Hje0myu5xu

    6. Pregabalin Lactam Impurity

    7. Pregabalin Related Compound C

    8. 4-isobutyl-2-pyrrolidinone (pregabalin Lactam Impurity)

    9. Pregabalin Impurity A

    10. Unii-hje0myu5xu

    11. Pregabalin Lactam [usp]

    12. Schembl522950

    13. Dtxsid40582855

    14. Pregabalin Usp Related Compound C

    15. Amy38373

    16. Bcp33992

    17. Mfcd09864501

    18. Pregabalin Lactam, (+/-)-

    19. 2-pyrrolidinone, 4-(2-methylpropyl)

    20. Akos005174112

    21. Sb47275

    22. Pregabalin Lactam [usp Impurity]

    23. As-55168

    24. Bb 0262238

    25. Cs-0154054

    26. Ft-0670434

    27. Pregabalin Related Compound C [usp-rs]

    28. Y10581

    29. 4-isobutylpyrrolidin-2-one ((rs)-pregabalin Lactam)

    30. Z1295543888

    31. (4rs)-4-(2-methylpropyl)pyrrolidin-2-one (4-isobutylpyrrolidin-2-one; (rs)-pregabalin Lactam)

    32. (s)-pregabalin Lactam; (s)-4-(2-methylpropyl)-2-pyrrolidinone; (s)-4-(isobutyl)pyrrolidin-2-one

    33. Pregabalin Usp Related Compound C; 4-(2-methylpropyl)-2-pyrrolidinone; 4-isobutyl-2-pyrrolidinone

    2.4 Create Date
    2007-06-18
    3 Chemical and Physical Properties
    Molecular Weight 141.21 g/mol
    Molecular Formula C8H15NO
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass141.115364102 g/mol
    Monoisotopic Mass141.115364102 g/mol
    Topological Polar Surface Area29.1 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity131
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1