CAS 113400-36-5

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Also known as: 113400-36-5, Boc-pyr-obzl, Boc-l-pyroglutamic acid benzyl ester, 2-o-benzyl 1-o-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, 2-benzyl 1-tert-butyl (2s)-5-oxopyrrolidine-1,2-dicarboxylate, Mfcd04115781

Molecular Formula

C₁₇H₂₁NO₅

Molecular Weight

319.4 g/mol

InChI Key

TZNBTMCEMLXYEM-ZDUSSCGKSA-N

1 2D Structure

CAS 113400-36-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-O-benzyl 1-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

2.1.2 InChI

InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1

2.1.3 InChI Key

TZNBTMCEMLXYEM-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)OCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1[C@@H](CCC1=O)C(=O)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 113400-36-5

2. Boc-pyr-obzl

3. Boc-l-pyroglutamic Acid Benzyl Ester

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

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

6. Mfcd04115781

7. Boc-pyroglutamic Acid Benzyl Ester

8. N-boc-l-pyroglutamic Acid Benzyl Ester

9. 1,2-pyrrolidinedicarboxylic Acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) Ester, (2s)-

10. Benzyl N-boc-l-pyroglutamate

11. Schembl842288

12. Chembl4986595

13. Dtxsid40429019

14. 2-benzyl 1-(tert-butyl) (s)-5-oxopyrrolidine-1,2-dicarboxylate

15. Amy25338

16. Bcp11762

17. Zinc6658294

18. Akos015892814

19. Ds-14429

20. Benzyl N-tert-butoxycarbonyl-5-oxoprolinate

21. Cs-0013195

22. Benzyl N-tert-butoxycarbonyl-(2s)-pyroglutamate

23. A850867

24. Benzyl (2s)-n-tert-butoxycarbonyl-5-oxoprolinate

25. Benzyl (s)-1-boc-5-oxopyrrolidine-2-carboxylate

26. J-519913

27. 1-(tert-butoxycarbonyl)-5-oxo-l-proline Benzyl Ester

28. Z1688198408

29. 2-benzyl 1-tert-butyl(2s)-5-oxopyrrolidine-1,2-dicarboxylate

30. (2s)5-oxo-pyrrolidine-1,2-dicarboxylic Acid 2-benzyl Ester 1-tert-butyl Ester

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

2.3 Create Date

2006-07-30

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁NO₅
Molecular Weight	319.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	319.14197277 g/mol
Monoisotopic Mass	319.14197277 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	462
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

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