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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

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