CAS 80828-13-3

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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

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 Formula	C₉H₁₅NO₂
Molecular Weight	169.22 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	169.110278721 g/mol
Monoisotopic Mass	169.110278721 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1