CAS 113400-36-5

Granules India Limited has high volume world-class facilities for APIs, PFIs, & FDFs, serving customers in over 80 countries.

Virtual Booth

Contact Supplier

Jai Radhe Sales is your partner for all your sourcing needs.

CHEMISTRY

Discover Molecule Insights

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

CAS 113400-36-5 manufacturers and suppliers on PharmaCompass

CHEMISTRY

Discover Molecule Insights

What are you looking for?