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    CAS 219909-83-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 219909-83-8, 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride, P024oe4203, 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride, 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride, 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic acid hcl
    Molecular Formula
    C12H15ClN2O3S
    Molecular Weight
    302.78  g/mol
    InChI Key
    DDRIIBZWSJDJQQ-IYPAPVHQSA-N
    FDA UNII
    P024OE4203
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1
    2.1.3 InChI Key
    DDRIIBZWSJDJQQ-IYPAPVHQSA-N
    2.1.4 Canonical SMILES
    C1C(CNC1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl
    2.1.5 Isomeric SMILES
    C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    P024OE4203
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 219909-83-8

    2. 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic Acid Hydrochloride

    3. P024oe4203

    4. 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic Acid Hydrochloride

    5. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid;hydrochloride

    6. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic Acid Hcl

    7. Benzoic Acid, 3-((((2s,4s)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-, Hydrochloride (1:1)

    8. Schembl15201265

    9. Unii-p024oe4203

    10. Dtxsid90176420

    11. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid,hydrochloride

    12. Akos016008894

    13. Ac-8375

    14. Db-028319

    15. 909m838

    16. A815812

    17. Q27285948

    18. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoicacidhydrochloride

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 302.78 g/mol
    Molecular Formula C12H15ClN2O3S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass302.0491912 g/mol
    Monoisotopic Mass302.0491912 g/mol
    Topological Polar Surface Area79.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity337
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2