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Also known as: 214398-99-9, (2s)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide, (s)-1-(2-chloro-acetyl)-pyrrolidine-2-carboxylic acid amide, Mfcd11845729, (2s)-1-(2-chloro-acetyl)-pyrrolidine-2-carboxamide, Schembl1239264
Molecular Formula
C7H11ClN2O2
Molecular Weight
190.63  g/mol
InChI Key
YKDRUBGIBPCRBH-YFKPBYRVSA-N

CAS 214398-99-9
1 2D Structure

CAS 214398-99-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide
2.1.2 InChI
InChI=1S/C7H11ClN2O2/c8-4-6(11)10-3-1-2-5(10)7(9)12/h5H,1-4H2,(H2,9,12)/t5-/m0/s1
2.1.3 InChI Key
YKDRUBGIBPCRBH-YFKPBYRVSA-N
2.1.4 Canonical SMILES
C1CC(N(C1)C(=O)CCl)C(=O)N
2.1.5 Isomeric SMILES
C1C[C@H](N(C1)C(=O)CCl)C(=O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 214398-99-9

2. (2s)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide

3. (s)-1-(2-chloro-acetyl)-pyrrolidine-2-carboxylic Acid Amide

4. Mfcd11845729

5. (2s)-1-(2-chloro-acetyl)-pyrrolidine-2-carboxamide

6. Schembl1239264

7. Dtxsid20473494

8. Zinc20294492

9. Akos015850601

10. Akos015996633

11. Ac-27042

12. As-75722

13. Vildagliptin Chloroacetyl Amide (s)-isomer

14. Cs-0165388

15. A50794

16. A879093

17. (2s)-1-(chloroacetyl)pyrrolidine-2alpha-carboxamide

18. 2-pyrrolidinecarboxamide,1-(2-chloroacetyl)-, (2s)-

19. 2-pyrrolidinecarboxamide,1-(2-chloroacetyl)-,(2s)-

20. (s)-1-(2-chloroacetyl)pyrrolidine-2-carboxylic Acid Amide

21. (s)-1-(2-chloro-acetyl)-pyrrolidine-2-carboxylicacid Amide

22. (s)-1-(2-chloroacetyl)-pyrrolidine-2-carboxylic Acid Amide

23. (s)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide? (vildagliptin Impurity Pound(c)

24. (s)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide; (2s)-1-(chloroacetyl)-2-pyrrolidinecarboxamide; 1-(2-chloroacetyl)-2-(s)-pyrrolidine Carboxamide; 1-(chloroacetyl)-l-prolinamide

2.3 Create Date
2006-10-27
3 Chemical and Physical Properties
Molecular Weight 190.63 g/mol
Molecular Formula C7H11ClN2O2
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area63.4
Heavy Atom Count12
Formal Charge0
Complexity208
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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