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    Chemistry

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    Also known as: 6216-61-1, Benzyl n-[(2s)-1-hydroxy-4-methylpentan-2-yl]carbamate, (s)-benzyl 1-hydroxy-4-methylpentan-2-ylcarbamate, N-carbobenzoxy-leucinol, Schembl5724608, Ygarwthxcinbqm-zdusscgksa-n
    Molecular Formula
    C14H21NO3
    Molecular Weight
    251.32  g/mol
    InChI Key
    YGARWTHXCINBQM-ZDUSSCGKSA-N
    CAS 6216-61-1
    1 2D Structure

    CAS 6216-61-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C14H21NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m0/s1
    2.1.3 InChI Key
    YGARWTHXCINBQM-ZDUSSCGKSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(CO)NC(=O)OCC1=CC=CC=C1
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](CO)NC(=O)OCC1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6216-61-1

    2. Benzyl N-[(2s)-1-hydroxy-4-methylpentan-2-yl]carbamate

    3. (s)-benzyl 1-hydroxy-4-methylpentan-2-ylcarbamate

    4. N-carbobenzoxy-leucinol

    5. Schembl5724608

    6. Ygarwthxcinbqm-zdusscgksa-n

    7. Cs-0434052

    8. C78354

    9. En300-6990855

    10. (s)-benzyl (1-hydroxy-4-methylpentan-2-yl)carbamate

    11. Benzyl N-[(1s)-1-(hydroxymethyl)-3-methyl-butyl]carbamate

    12. [(1s)-1-(hydroxymethyl)-3-methylbutyl]carbamic Acid Benzyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 251.32 g/mol
    Molecular Formula C14H21NO3
    XLogP32.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area58.6
    Heavy Atom Count18
    Formal Charge0
    Complexity237
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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