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    CAS 1171080-45-7

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    CAS 1171080-45-7
    Also known as: 1171080-45-7, Benzyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid, Benzyl (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate, Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate ethanedioate, Schembl15309424, Ex-a2293b
    Molecular Formula
    C22H26N2O7
    Molecular Weight
    430.5  g/mol
    InChI Key
    AMOSSTKBTVKFNW-VOMIJIAVSA-N
    1 2D Structure

    CAS 1171080-45-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
    2.1.2 InChI
    InChI=1S/C20H24N2O3.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
    2.1.3 InChI Key
    AMOSSTKBTVKFNW-VOMIJIAVSA-N
    2.1.4 Canonical SMILES
    C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C1C[C@H](NC[C@@H]1NOCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1171080-45-7

    2. Benzyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic Acid

    3. Benzyl (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxylate Ethanedioate

    4. Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate Ethanedioate

    5. Schembl15309424

    6. Ex-a2293b

    7. Amy19463

    8. Cs-m3164

    9. Wwb08045

    10. Mfcd29472311

    11. At10876

    12. 2-piperidinecarboxylic Acid, 5-[(phenylmethoxy)amino]-, Phenylmethyl Ester, (2s,5r)-, Ethanedioate (1:1)

    13. Ds-19729

    14. (2s,5r)-benzyl5-((benzyloxy)amino)piperidine-2-carboxylateoxalate

    15. (2s,5r)-benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate Ee

    16. Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate

    2.3 Create Date
    2012-12-03
    3 Chemical and Physical Properties
    Molecular Weight 430.5 g/mol
    Molecular Formula C22H26N2O7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass430.17400117 g/mol
    Monoisotopic Mass430.17400117 g/mol
    Topological Polar Surface Area134 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity464
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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