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    CAS 1378388-16-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1378388-16-9, (2s,4s)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid, N-tert-butoxycarbonyl-(4s)-4-methoxymethyl-l-proline, Schembl6120100, Amy4213, Dtxsid601121035
    Molecular Formula
    C12H21NO5
    Molecular Weight
    259.30  g/mol
    InChI Key
    OHPUCEUCBHBIAW-IUCAKERBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
    2.1.3 InChI Key
    OHPUCEUCBHBIAW-IUCAKERBSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CC(CC1C(=O)O)COC
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)COC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1378388-16-9

    2. (2s,4s)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic Acid

    3. N-tert-butoxycarbonyl-(4s)-4-methoxymethyl-l-proline

    4. Schembl6120100

    5. Amy4213

    6. Dtxsid601121035

    7. Mfcd29035280

    8. Akos027250599

    9. Zinc140039441

    10. Hy-w022138

    11. Ac-28748

    12. Ds-11596

    13. Cs-0040636

    14. Y10154

    15. A886392

    16. (2s,4s)-1-(boc)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

    17. (2s,4s)-1-(ter-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

    18. (2s,4s)-1-(tert-butoxy Carbonyl)-4-(methoxy Methyl)pyrrolidine-2- Carboxylic Acid

    19. (2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylicacid

    20. (2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid;(2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid;(2s,4s)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylicacid1-(1,1-dimethylethyl)ester;gs-5816interm

    21. 1,2-pyrrolidinedicarboxylic Acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) Ester, (2s,4s)-

    2.3 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 259.30 g/mol
    Molecular Formula C12H21NO5
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass259.14197277 g/mol
    Monoisotopic Mass259.14197277 g/mol
    Topological Polar Surface Area76.1 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity323
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1