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CAS 183905-31-9
PharmaCompass
CAS 183905-31-9
Also known as: 183905-31-9, (s)-1-acetamido-3-chloropropan-2-yl acetate, Acetamide, n-[(2s)-2-(acetyloxy)-3-chloropropyl]-, (s)-n-[2-(acetyloxy)-3-chloropropyl]acetamide, Ak-94417, (s)-1-[(acetylamino)methyl]-2-chloroethyl acetate
Molecular Formula
C7H12ClNO3
Molecular Weight
193.627  g/mol
InChI Key
GOJJPJCUSDMTAT-SSDOTTSWSA-N

1 2D Structure

CAS 183905-31-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2S)-1-acetamido-3-chloropropan-2-yl] acetate
2.1.2 InChI
InChI=1S/C7H12ClNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
2.1.3 InChI Key
GOJJPJCUSDMTAT-SSDOTTSWSA-N
2.1.4 Canonical SMILES
CC(=O)NCC(CCl)OC(=O)C
2.1.5 Isomeric SMILES
CC(=O)NC[C@@H](CCl)OC(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 183905-31-9

2. (s)-1-acetamido-3-chloropropan-2-yl Acetate

3. Acetamide, N-[(2s)-2-(acetyloxy)-3-chloropropyl]-

4. (s)-n-[2-(acetyloxy)-3-chloropropyl]acetamide

5. Ak-94417

6. (s)-1-[(acetylamino)methyl]-2-chloroethyl Acetate

7. J-502359

8. Ac1ok6ag

9. Schembl2751491

10. Ctk0e2558

11. Dtxsid00428563

12. Gojjpjcusdmtat-ssdottswsa-n

13. Molport-005-941-604

14. Zinc4784654

15. Anw-52840

16. Ebd235273

17. Mfcd09842277

18. Akos015999871

19. Rl02345

20. Aj-52273

21. Ds-17979

22. Kb-05617

23. Or082373

24. Sc-66364

25. Ab0072525

26. Ax8231742

27. Tc-141585

28. (s)-1-acetamido-2-acetoxy-3-chloropropane;

29. Am20090077

30. Ft-0696009

31. N-[(s)-2-acetoxy-3-chloropropyl]acetamide

32. St24020782

33. (2s)-1-chloro-3-acetamidopropan-2-yl Acetate

34. (2s)-3-acetamido-1-chloropropan-2-yl Acetate

35. (1s)-2-acetylamino-1-(chloromethyl)ethyl Acetate

36. (s)-n-[2-(acetyloxy)-3-chloropropyl]acetamide;

37. [(2s)-1-acetamido-3-chloropropan-2-yl] Acetate

38. (1s)-2-acetylamino-1-(chloromethyl)ethyl Acetate;

39. Acetamide, N-[(2s)-2-(acetyloxy)-3-chloropropyl]

40. (1s)-1-[(acetylamino)methyl]-2-chloroethyl Acetate

41. (1s)-2-(acetylamino)-1-(chloromethyl)ethyl Acetate

42. (1s)-2-(acetylamino)-1-(chloromethyl)ethyl Acetate;

43. (s)-acetic Acid 2-acetylamino-1-chloromethyl-ethyl Ester

44. (s)-acetic Acid 2-acetylamino-1-chloromethylethyl Ester;

45. Acetic Acid (s)-2-acetylamino-1-chloromethylethyl Ester;

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 193.627 g/mol
Molecular Formula C7H12ClNO3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass193.051 g/mol
Monoisotopic Mass193.051 g/mol
Topological Polar Surface Area55.4 A^2
Heavy Atom Count12
Formal Charge0
Complexity172
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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