(2S)-4 Oxo-2-(3-thiozolidinycarbonyl)-1-pyrrolidine carboxylic acid tert-butyl ester

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Also known as: 401564-36-1, (2s)-4-oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester, Tert-butyl (2s)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate, 1-pyrrolidinecarboxylic acid, 4-oxo-2-(3-thiazolidinylcarbonyl)-, 1,1-dimethylethyl ester, (2s)-, (2s)-4-oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid 1,1-dimethylethyl ester, Mfcd22665915

Molecular Formula

C₁₃H₂₀N₂O₄S

Molecular Weight

300.38 g/mol

InChI Key

ULXKZRPRLJGLDM-JTQLQIEISA-N

1 2D Structure

(2S)-4 Oxo-2-(3-thiozolidinycarbonyl)-1-pyrrolidine carboxylic acid tert-butyl ester

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)15-7-9(16)6-10(15)11(17)14-4-5-20-8-14/h10H,4-8H2,1-3H3/t10-/m0/s1

2.1.3 InChI Key

ULXKZRPRLJGLDM-JTQLQIEISA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CC(=O)CC1C(=O)N2CCSC2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N2CCSC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 401564-36-1

2. (2s)-4-oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid Tert-butyl Ester

3. Tert-butyl (2s)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

4. 1-pyrrolidinecarboxylic Acid, 4-oxo-2-(3-thiazolidinylcarbonyl)-, 1,1-dimethylethyl Ester, (2s)-

5. (2s)-4-oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid 1,1-dimethylethyl Ester

6. Mfcd22665915

7. Amy407

8. Schembl1335681

9. (r)-tert-butyl 4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

10. 1415908-67-6

11. Cs-m1874

12. 3-((s)-1-tert-butoxycarbonyl-4-oxo-2-pyrrolidinylcarbonyl)-1,3-thiazolidine

13. Akos024464793

14. Zinc115890614

15. Ds-8331

16. Ac-28917

17. A854792

18. (s)-tert-butyl 3-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

19. (s)-tert-butyl4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

20. Tert-butyl (s)-4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

21. (2s)-4-oxo-2-(thiazolidine-3-carbonyl)-pyrrolidine-1-carboxylic Acid Tert-butyl Ester

22. (2s)-4-oxo-2-(thiazolidine-3-ylcarbonyl)pyrrolidine-1-carboxylic Acid Tert-butyl Ester

23. 3-[(2s)-1-(1,1-dimethylethyloxycarbonyl)-4-oxopyrrolidin-2-ylcarbonyl]thiazolidine

24. 1-pyrrolidinecarboxylic Acid,4-oxo-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl Ester,(2s)-

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₂O₄S
Molecular Weight	300.38 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	300.11437830 g/mol
Monoisotopic Mass	300.11437830 g/mol
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	433
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