CAS 93779-31-8

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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

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 Formula	C₁₅H₁₉NO₂
Molecular Weight	245.32 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	245.141578849 g/mol
Monoisotopic Mass	245.141578849 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	18
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	1