CAS 108963-96-8

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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

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 Formula	C₁₁H₁₇NO₅
Molecular Weight	243.26 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	243.11067264 g/mol
Monoisotopic Mass	243.11067264 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1