CAS 183905-31-9

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Chemistry

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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

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 Formula	C₇H₁₂ClNO₃
Molecular Weight	193.63 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	193.0505709 g/mol
Monoisotopic Mass	193.0505709 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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