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Also known as: 108963-96-8, Boc-pyr-ome, Methyl l-n-boc-pyroglutamate, 1-tert-butyl 2-methyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, 1-o-tert-butyl 2-o-methyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, (s)-1-tert-butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylate
Molecular Formula
C11H17NO5
Molecular Weight
243.26  g/mol
InChI Key
FNTAOUUEQHKLIU-ZETCQYMHSA-N

CAS 108963-96-8
1 2D Structure

CAS 108963-96-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
2.1.2 InChI
InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
2.1.3 InChI Key
FNTAOUUEQHKLIU-ZETCQYMHSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)OC
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N1[C@@H](CCC1=O)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 108963-96-8

2. Boc-pyr-ome

3. Methyl L-n-boc-pyroglutamate

4. 1-tert-butyl 2-methyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate

5. 1-o-tert-butyl 2-o-methyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate

6. (s)-1-tert-butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylate

7. (s)-5-oxo-pyrrolidine-1,2-dicarboxylic Acid 1-tert-butyl Ester 2-methyl Ester

8. Mfcd06809720

9. Boc-pyr-ome, 97%

10. Methyl (2s)-1-(tert-butoxycarbonyl)pyroglutamate

11. Methyl N-boc-l-pyroglutamate

12. N-boc-l-pyroglutamic Acid M

13. Schembl540990

14. Amy3778

15. Dtxsid10446511

16. 1-(tert-butyl) 2-methyl (s)-5-oxopyrrolidine-1,2-dicarboxylate

17. Act04369

18. Zinc4202561

19. Akos005145518

20. Ac-5690

21. Cs-w003361

22. Ds-1049

23. M2803

24. Methyl (s)-n-tert-butoxycarbonylpyroglutamate

25. Methyl N-(tert-butoxycarbonyl)-l-pyroglutamate

26. 811b483

27. Methyl (s)-boc-5-pyrrolidone-2-carboxylate, 97%

28. Q-101863

29. 1-(tert-butoxycarbonyl)-5-oxo-l-proline Methyl Ester

30. N-(tert-butoxycarbonyl)-l-pyroglutamic Acid Methyl Ester

31. 1-tert-butyl 2-methyl (2s)-5-oxopyrrolidine-1, 2-dicarboxylate

32. Methyl (s)-1-(tert-butoxycarbonyl)-5-oxopyrrolidine-2-carboxylate

33. 1-(1,1-dimethylethyl) 2-methyl (2s)-5-oxo-1,2-pyrrolidine-dicarboxylate

34. 1-(1,1-dimethylethyl) 2-methyl (2s)-5-oxo-1,2-pyrrolidinedicarboxylate

35. (2s)-5-oxo-pyrrolidine-1,2-dicarboxylic Acid 1-tert-butyl Ester 2-methyl Ester

36. (s)-1-(tert-butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic Acid Methyl Ester

37. (s)-1-tert-butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylate;methyl Boc-l-pyroglutamate

38. (s)-5-oxopyrrolidine-1,2-dicarboxylic Acid 1-tert-butyl Ester 2-methyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 243.26 g/mol
Molecular Formula C11H17NO5
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass243.11067264 g/mol
Monoisotopic Mass243.11067264 g/mol
Topological Polar Surface Area72.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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