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    CAS 951127-25-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 951127-25-6, Tert-butyl n-[(2r,3s)-2-(2,5-difluorophenyl)-5-oxo-tetrahydropyran-3-yl]carbamate, Tert-butyl n-[(2r,3s)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate, Cpo3604-01, Tert-butyl [(2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pvran-3 yl]carbamate, N-[(2r,3s)-2-(2,5-difluorophenyl)tetrahydro-5-oxo-2h-pyran-3-yl]carbamic acid 1,1-dimethylethyl ester
    Molecular Formula
    C16H19F2NO4
    Molecular Weight
    327.32  g/mol
    InChI Key
    OTCULXVRRSCLLI-UONOGXRCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
    2.1.2 InChI
    InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14+/m0/s1
    2.1.3 InChI Key
    OTCULXVRRSCLLI-UONOGXRCSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1CC(=O)COC1C2=C(C=CC(=C2)F)F
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@@H]1C2=C(C=CC(=C2)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 951127-25-6

    2. Tert-butyl N-[(2r,3s)-2-(2,5-difluorophenyl)-5-oxo-tetrahydropyran-3-yl]carbamate

    3. Tert-butyl N-[(2r,3s)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate

    4. Cpo3604-01

    5. Tert-butyl [(2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pvran-3 Yl]carbamate

    6. N-[(2r,3s)-2-(2,5-difluorophenyl)tetrahydro-5-oxo-2h-pyran-3-yl]carbamic Acid 1,1-dimethylethyl Ester

    7. N-[(2r,3s)-2-(2,5-difluorophenyl)tetrahydro-5-oxo-2h-pyran-3-yl]-carbamic Acid 1,1-dimethylethyl Ester

    8. Tert-butyl [(2r,3s)-5-oxo-2-(2,5-difluorophenyl)tetradihydro-2h-pyran-3-yl]carbamate

    9. Mfcd20926096

    10. Tert-butyl [(2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pyran-3-yl]carbamate

    11. Tert-butyl((2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pyran-3-yl)carbamate

    12. Tert-butyl[(2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pyran-3-yl]carbamate

    13. Mk-3102 Intermediate

    14. Ambz0103

    15. (5s,6r)-5-(boc-amino)-6-(2,5-difluorophenyl)tetrahydropyran-3-one

    16. Schembl12761887

    17. Dtxsid701121090

    18. Cs-m3207

    19. Akos025396333

    20. Zinc114658267

    21. Am85986

    22. Ds-8553

    23. Tert-butyl (2r,3s)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2h-pyran-3-ylcarbamate

    24. Ac-28993

    25. J3.587.677d

    26. A857081

    27. (5s,6r)-5-(boc-amino)-6-(2,5-difluorophenyl)tetrahydro-2h-pyran-3-one

    28. Tert-butyl[(2r,3s)-5-oxo-2-(2,5-difluorophenyl)tetrahydro-2h-pyran-3-yl]carbamate

    29. 1,1-dimethylethyl N-[(2r,3s)-2-(2,5-difluorophenyl)tetrahydro-5-oxo-2h-pyran-3-yl]carbamate

    30. Tert-butyl (2r,3s)-2-(2,5-difluorophenyl)-5-oxo-tetrahydro-2h-pyran-3-ylcarbamate;(5s,6r)-5-(boc-amino)-6-(2,5-difluorophenyl)tetrahydropyran-3-one

    2.3 Create Date
    2009-09-16
    3 Chemical and Physical Properties
    Molecular Weight 327.32 g/mol
    Molecular Formula C16H19F2NO4
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass327.12821441 g/mol
    Monoisotopic Mass327.12821441 g/mol
    Topological Polar Surface Area64.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity452
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1