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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

CAS 93779-31-8
1 2D Structure

CAS 93779-31-8

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

BUILDING BLOCK

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