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2D Structure
Also known as: 93779-31-8, Benzyl (2s,3as,6as)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate, (s,s,s)-2-azabicyclo[3,3,0]-octane-carboxylic acid benzylester hydrochloride, (s)-benzyl endo, cis-2-azabicyclo [3,3,0]octanecarboxylate, (s,s,s)-2-azabicyclo[3,3,0]-octane-3-carboxylic acid benzylester hydrochloride, Schembl2001189
Molecular Formula
C15H19NO2
Molecular Weight
245.32  g/mol
InChI Key
KEDWLCOPRDSQBB-IHRRRGAJSA-N

1 2D Structure

2D Structure

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
2.1.2 InChI
InChI=1S/C15H19NO2/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/t12-,13-,14-/m0/s1
2.1.3 InChI Key
KEDWLCOPRDSQBB-IHRRRGAJSA-N
2.1.4 Canonical SMILES
C1CC2CC(NC2C1)C(=O)OCC3=CC=CC=C3
2.1.5 Isomeric SMILES
C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)OCC3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 93779-31-8

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

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

4. (s)-benzyl Endo, Cis-2-azabicyclo [3,3,0]octanecarboxylate

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

6. Schembl2001189

7. Dtxsid30529012

8. (2s,3as,6as)-benzyloctahydrocyclopenta[b]pyrrole-2-carboxylate

9. Act01825

10. Zinc12958284

11. Akos015998608

12. 779b318

13. J-501024

14. Benzyl (1s,3s,5s)-2-azabicyclo[3.3.0]-octane-3-carboxylate

15. Benzyl (ls,3s,5s)-2-azabicyclo[3.3.0]octane-3-carboxylate

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

17. (1s,3s,5s)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid Benzyl Ester

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

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 245.32 g/mol
Molecular Formula C15H19NO2
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass245.141578849 g/mol
Monoisotopic Mass245.141578849 g/mol
Topological Polar Surface Area38.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity299
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1