CAS 87269-87-2

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Also known as: 87269-87-2, 38hks9c1wm, Benzyl (2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride, 1279035-95-8, (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic acid benzyl ester hydrochloride, Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

Molecular Formula

C₁₅H₂₀ClNO₂

Molecular Weight

281.78 g/mol

InChI Key

HLXCXOQXUDRJLF-JKBZPBJLSA-N

FDA UNII

38HKS9C1WM

1 2D Structure

CAS 87269-87-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1

2.1.3 InChI Key

HLXCXOQXUDRJLF-JKBZPBJLSA-N

2.1.4 Canonical SMILES

C1CC2CC(NC2C1)C(=O)OCC3=CC=CC=C3.Cl

2.1.5 Isomeric SMILES

C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)OCC3=CC=CC=C3.Cl

2.2 Other Identifiers

2.2.1 UNII

38HKS9C1WM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 87269-87-2

2. 38hks9c1wm

3. Benzyl (2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylate Hydrochloride

4. 1279035-95-8

5. (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic Acid Benzyl Ester Hydrochloride

6. Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

7. Benzyl (s,s,s)-2-azabicyclo[3.3.0]octane-3-carboxylate Hydrochloride

8. (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic Acid Benzyl Ester, Hcl

9. (1s,3s,5s)-2-azabicyclo[3,3,0]octane-3-carborylic Acid Benzyl Ester Hydrochloride

10. (2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylic Acid Phenylmethyl Ester Hydrochloride

11. Cyclopenta(b)pyrrole-2-carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2s,3ar,6ar)-

12. (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic Acid Benzylester Hydrochloride

13. (2s,3as,6as)-octahydro-cyclopenta[b]pyrrole-2-carboxylic Acid, Benzyl Ester, Hcl

14. Unii-38hks9c1wm

15. Schembl1997637

16. (s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic Acid Benzylester Hydrochloride

17. Dtxsid501007472

18. Mfcd04974076

19. Akos015895588

20. Cs-w008300

21. Mg-0725

22. Db-025243

23. 269a872

24. J-502554

25. Q-200694

26. (2s,3as,6as)-benzyl Octahydrocyclopenta[b]pyrrole-2-carboxylate Hcl

27. (2s,3as,6as)-benzyl Octahydrocyclopenta[b]pyrrole-2-carboxylatehydrochloride

28. (2s,3as,6as)-benzyloctahydrocyclopenta[b]pyrrole-2-carboxylatehydrochloride

29. Benzyl (s,s,s)-2-azabicyclo[3,3,0]octane-3-carboxylate. Hydrochloride

30. Benzyl (s,s,s)-2-azabicyclo[3,3,0]octane-3-carboxylate.hydrochloride

31. Benzyl Octahydrocyclopenta[b]pyrrole-2-carboxylate--hydrogen Chloride (1/1)

32. (1s,3s,5s)-2-azabicyclo[3,3,0]-octane-3-3-carboxylic Acid Benzyl Ester Hydrochloride

33. (2s,3as,6as)-benzyl Octahydrocyclopenta-[b]pyrrole-2-carboxylate Hydrochloride

34. (2s,3as,6as)-benzyl Octahydrocyclopenta-[b]pyrrole-2-carboxylate Hydrochloride

35. (s,s,s)-2-azabicyclo [3,3,0] Octane-3-carboxylic Acid Benzyl Ester Hydrochloride

36. (s,s,s)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid Benzyl Ester Hydrochloride

37. (s,s,s)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester, Hydrochloride

38. Benzyl (s,s,s)-2-azabicyclo[3.3.0]octane-3-carboxylate Hydrochloride, 97%

39. Benzyl(2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylate Hydrochloride

40. Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate,hydrochloride

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀ClNO₂
Molecular Weight	281.78 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	281.1182566 g/mol
Monoisotopic Mass	281.1182566 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2