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    Technical details about CAS 93779-31-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 93779-31-8

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    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

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    2D Structure
    1. Also known as: 93779-31-8, Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate, (s,s,s)-2-azabicyclo[3,3,0]-octane-carboxylic acid benzylester hydrochloride, (s)-benzyl endo, cis-2-azabicyclo [3,3,0]octanecarboxylate, (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic acid benzylester hydrochloride, Schembl2001189
    Molecular Formula
    C15H19NO2
    Molecular Weight
    245.32  g/mol
    InChI Key
    KEDWLCOPRDSQBB-IHRRRGAJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
    2.1.2 InChI
    InChI=1S/C15H19NO2/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14-/m0/s1
    2.1.3 InChI Key
    KEDWLCOPRDSQBB-IHRRRGAJSA-N
    2.1.4 Canonical SMILES
    C1CC2CC(NC2C1)C(=O)OCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)OCC3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 93779-31-8

    2. Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate

    3. (s,s,s)-2-azabicyclo[3,3,0]-octane-carboxylic Acid Benzylester Hydrochloride

    4. (s)-benzyl Endo, Cis-2-azabicyclo [3,3,0]octanecarboxylate

    5. (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic Acid Benzylester Hydrochloride

    6. Schembl2001189

    7. Dtxsid30529012

    8. (2s,3as,6as)-benzyloctahydrocyclopenta[b]pyrrole-2-carboxylate

    9. Act01825

    10. Zinc12958284

    11. Akos015998608

    12. 779b318

    13. J-501024

    14. Benzyl (1s,3s,5s)-2-azabicyclo[3.3.0]-octane-3-carboxylate

    15. Benzyl (ls,3s,5s)-2-azabicyclo[3.3.0]octane-3-carboxylate

    16. Benzyl (2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylate

    17. (1s,3s,5s)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid Benzyl Ester

    18. (s,s,s)-2-azabicyclo[3,3,0]octane-3-carboxylic Acid Benzyl Ester Hydrochloride

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 245.32 g/mol
    Molecular Formula C15H19NO2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass245.141578849 g/mol
    Monoisotopic Mass245.141578849 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity299
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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