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    CAS 17342-08-4

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 17342-08-4, L-pyroglutaminol, (s)-(+)-5-(hydroxymethyl)-2-pyrrolidinone, (s)-5-(hydroxymethyl)-2-pyrrolidinone, (5s)-5-(hydroxymethyl)pyrrolidin-2-one, (s)-5-(hydroxymethyl)pyrrolidin-2-one
    Molecular Formula
    C5H9NO2
    Molecular Weight
    115.13  g/mol
    InChI Key
    HOBJEFOCIRXQKH-BYPYZUCNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5S)-5-(hydroxymethyl)pyrrolidin-2-one
    2.1.2 InChI
    InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1
    2.1.3 InChI Key
    HOBJEFOCIRXQKH-BYPYZUCNSA-N
    2.1.4 Canonical SMILES
    C1CC(=O)NC1CO
    2.1.5 Isomeric SMILES
    C1CC(=O)N[C@@H]1CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 17342-08-4

    2. L-pyroglutaminol

    3. (s)-(+)-5-(hydroxymethyl)-2-pyrrolidinone

    4. (s)-5-(hydroxymethyl)-2-pyrrolidinone

    5. (5s)-5-(hydroxymethyl)pyrrolidin-2-one

    6. (s)-5-(hydroxymethyl)pyrrolidin-2-one

    7. 2-pyrrolidinone, 5-(hydroxymethyl)-, (5s)-

    8. Mfcd00077792

    9. (s)-pyroglutaminol

    10. 5-oxoprolinol

    11. Schembl210597

    12. Chembl4559630

    13. Dtxsid80349207

    14. Hobjefocirxqkh-bypyzucnsa-n

    15. Cs-b0366

    16. (s)-5-hydroxymethylpyrrolidin-2-one

    17. (s)-5-hydroxymethyl-pyrrolidin-2-one

    18. Akos016015259

    19. (s)-5(hydroxymethyl)-2-pyrrolidinone

    20. (5s)-5-(hydroxymethyl)-2-pyrrolidinone

    21. As-11453

    22. Bp-12455

    23. A3834

    24. Am20090035

    25. H0867

    26. (s)-(+)-5-(hydroxymethyl)pyrrolidin-2-one

    27. En300-27221

    28. (s)-5-(hydroxymethyl)-2-pyrrolidinone, 97%

    29. (5s)-5-(hydroxymethyl)tetrahydro-1h-2-pyrrolone

    30. Q-102735

    31. Q-200037

    32. Z235344345

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 115.13 g/mol
    Molecular Formula C5H9NO2
    XLogP3-1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area49.3
    Heavy Atom Count8
    Formal Charge0
    Complexity103
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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