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Also known as: 82717-40-6, 80828-13-3, Octahydro-indole-2-carboxylic acid, L-octahydroindole-2-carboxylic acid, 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid, Octahydroindole-2-carboxylic acid
Molecular Formula
C9H15NO2
Molecular Weight
169.22  g/mol
InChI Key
CQYBNXGHMBNGCG-UHFFFAOYSA-N

CAS 80828-13-3
1 2D Structure

CAS 80828-13-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
2.1.2 InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)
2.1.3 InChI Key
CQYBNXGHMBNGCG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCC2C(C1)CC(N2)C(=O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Octahydroindole-2-carboxylic Acid

2.2.2 Depositor-Supplied Synonyms

1. 82717-40-6

2. 80828-13-3

3. Octahydro-indole-2-carboxylic Acid

4. L-octahydroindole-2-carboxylic Acid

5. 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

6. Octahydroindole-2-carboxylic Acid

7. 1h-indole-2-carboxylicacid,octahydro-(9ci)

8. (2r,3ar,7ar)-rel-octahydroindole-2-carboxylic Acid

9. (2r)-octahydro-indole-2-carboxylic Acid

10. 108507-42-2

11. 1h-indole-2-carboxylic Acid, Octahydro-, (2r,3ar,7ar)-rel-

12. D-octahydroindole-2-carboxylic Acid

13. Mfcd07782125

14. 4-acetlimidazole

15. Schembl44497

16. 2-perhydroindolecarboxylic Acid

17. Cs-waa0106

18. (2r,3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

19. Perhydroindole-2-carboxylic Acid

20. L-octahydroindole-2-carboxylicacid

21. Amy31591

22. Mfcd00171406

23. Stl301689

24. Akos000121044

25. Akos016042479

26. Ab42766

27. Ac-1242

28. Ccg-353297

29. Ds-0910

30. Fs-3070

31. Sb33687

32. Sb38898

33. Sb45003

34. Sb45074

35. Sb45365

36. Sb45705

37. Sb47770

38. Sy021277

39. Db-017948

40. Db-056464

41. A9970

42. Cs-0035056

43. Ft-0602575

44. Ft-0641788

45. Ft-0647480

46. Octahydro-1h-indole-2-carboxylic Acid Hcl

47. En300-54024

48. A839984

49. A856010

50. A864362

51. Rel-(2s, 3ar,7ar)-octahydro-indole-2-carboxylic Acid

52. Z234893909

53. 1-piperazinecarboxylicacid, 3-oxo-, 1,1-dimethylethyl Ester

54. H-oic-oh;(2s,3as,7as)-1-octahydro-1h-indole-2-carboxylic Acid

2.3 Create Date
2005-09-06
3 Chemical and Physical Properties
Molecular Weight 169.22 g/mol
Molecular Formula C9H15NO2
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass169.110278721 g/mol
Monoisotopic Mass169.110278721 g/mol
Topological Polar Surface Area49.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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