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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1428243-26-8, (3r,4s)-benzyl 3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate, (3r,4s)-3-(2-bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic acid phenylmethyl ester, Schembl14791217, Amy16540, Mfcd30802183
    Molecular Formula
    C16H20BrNO3
    Molecular Weight
    354.24  g/mol
    InChI Key
    QEFUCTKHMXMWRF-KGLIPLIRSA-N
    CAS 1428243-26-8
    1 2D Structure

    CAS 1428243-26-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C16H20BrNO3/c1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1
    2.1.3 InChI Key
    QEFUCTKHMXMWRF-KGLIPLIRSA-N
    2.1.4 Canonical SMILES
    CCC1CN(CC1C(=O)CBr)C(=O)OCC2=CC=CC=C2
    2.1.5 Isomeric SMILES
    CC[C@@H]1CN(C[C@@H]1C(=O)CBr)C(=O)OCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1428243-26-8

    2. (3r,4s)-benzyl 3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

    3. (3r,4s)-3-(2-bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic Acid Phenylmethyl Ester

    4. Schembl14791217

    5. Amy16540

    6. Mfcd30802183

    7. Zinc219520708

    8. Ac-31352

    9. Cs-0184957

    10. P17964

    11. Benzyl(3r,4s)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 354.24 g/mol
    Molecular Formula C16H20BrNO3
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass353.06266 g/mol
    Monoisotopic Mass353.06266 g/mol
    Topological Polar Surface Area46.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity369
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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