CAS 951127-25-6

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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

CAS 951127-25-6

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 Formula	C₁₆H₁₉F₂NO₄
Molecular Weight	327.32 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	327.12821441 g/mol
Monoisotopic Mass	327.12821441 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1