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

CAS 183905-31-9
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. Acetamide, N-[(2s)-2-(acetyloxy)-3-chloropropyl]-

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

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

5. (s)-n-(2-(acetyloxy)-3-chloropropyl)acetamide

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

7. (2s)-1-acetamido-3-chloropropan-2-yl Acetate

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

9. Schembl2751491

10. Dtxsid00428563

11. Zinc4784654

12. Mfcd09842277

13. Akos015999871

14. Ac-30640

15. Ds-17979

16. (s)-1-acetamido-3-chloropropan-2-ylacetate

17. Am20090077

18. Cs-0153993

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

20. (2s)-1-chloro-3-acetamidopropan-2-yl Acetate

21. A851828

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

23. J-502359

24. N-[(2s)-2-(acetyloxy)-3-chloropropyl]-acetamide

25. (1s)-1-[(acetylamino)methyl]-2-chloroethyl Acetate

26. (1s)-2-(acetylamino)-1-(chloromethyl)ethyl Acetate

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

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 193.63 g/mol
Molecular Formula C7H12ClNO3
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass193.0505709 g/mol
Monoisotopic Mass193.0505709 g/mol
Topological Polar Surface Area55.4 Ų
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

BUILDING BLOCK

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