CAS 214398-99-9

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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

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 Formula	C₇H₁₁ClN₂O₂
Molecular Weight	190.63 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.4
Heavy Atom Count	12
Formal Charge	0
Complexity	208
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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