CAS 951127-25-6

Chemistry, 1 End Use API, 2 Related Intermediates

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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

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N-[(2R,3S)-2-(2,5-Difluorophenyl)tetrahydro-5-oxo-2H-py...

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CAS Number

CAS-951127-25-6

End Use API

Omarigliptin

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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