CAS 93779-31-8

Chemistry, 1 End Use API, 7 Related Intermediates

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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

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CAS Number

93779-31-8

Intermediate Name

(S,S,S)-2-Azabicyclo[3,3,0]-octane-...

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LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development Team focus strategically on the core therapeutic areas: cardiovascular, anti-depressant, allergic, healthcare and plant extraction. We provide technical support and efficient regulatory documentation for manufacturers, intellectual property(IP) was always carefully considered as well. We also provide excellent outsourcing services to customers and laboratory support.

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