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    CAS 328086-60-8

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    CAS 328086-60-8
    Also known as: 328086-60-8, (alphas,3s)-alpha-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic acid methyl ester, Methyl (2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3s)-2-oxopyrrolidin-3-yl]propanoate, Methyl (s)-2-((tert-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate, Methyl (s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate, Mfcd28138267
    Molecular Formula
    C13H22N2O5
    Molecular Weight
    286.32  g/mol
    InChI Key
    HTQMBOWAEPNWLI-IUCAKERBSA-N
    1 2D Structure

    CAS 328086-60-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
    2.1.2 InChI
    InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9-/m0/s1
    2.1.3 InChI Key
    HTQMBOWAEPNWLI-IUCAKERBSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 328086-60-8

    2. (alphas,3s)-alpha-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic Acid Methyl Ester

    3. Methyl (2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3s)-2-oxopyrrolidin-3-yl]propanoate

    4. Methyl (s)-2-((tert-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate

    5. Methyl (s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate

    6. Mfcd28138267

    7. Schembl6530320

    8. Ac9266

    9. Ws-01807

    10. Cs-0139871

    11. A937303

    12. Methyl(s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate

    13. (

    14. As,3s)-

    15. A-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic Acid Methyl Ester

    16. (s)-methyl 2-((t-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate

    17. N-(tert-butoxycarbonyl)-3-[(3s)-2-oxopyrrolidine-3alpha-yl]-l-alanine Methyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 286.32 g/mol
    Molecular Formula C13H22N2O5
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass286.15287181 g/mol
    Monoisotopic Mass286.15287181 g/mol
    Topological Polar Surface Area93.7 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity389
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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