(1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate
TL;DR: (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate (CAS 302901-82-2) is a chemical compound with molecular formula C21H19Cl2N3O4 and molecular weight 447.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (1S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
Also Known As: (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate, (1S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylic acid ethyl ester, ethyl (1S,3R,8aS)-3-aminocarbonyl-1-cyano-2-(3,4-dichlorophenyl)-6-ethanoyl-3,8a-dihydro-2H-indolizine-1-carboxylate, ethyl (1S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
| Molecular Formula | C21H19Cl2N3O4 |
|---|---|
| Molecular Weight | 447.08 g/mol |
| LogP | 2.73088 |
| Topological Polar Surface Area | 113.49 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 447.07526 |
| Heavy Atoms | 30 |
| Complexity | 1029.5681 |
Chemical Identifiers
| CAS Number | 302901-82-2 |
|---|---|
| SMILES | CCOC(=O)[C@@]1([C@@H]2C=CC(=CN2[C@H](C1C3=CC(=C(C=C3)Cl)Cl)C(=O)N)C(=O)C)C#N |
Product Overview
(1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate (CAS 302901-82-2), with molecular formula C21H19Cl2N3O4 and molecular weight 447.08 g/mol. IUPAC: ethyl (1S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
Chemical Property Profile of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate
Property Insights of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate
The XLogP value of 2.73088 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate. The TPSA of 113.49 Ų falls within the moderate polarity range, balancing permeability and solubility for (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate. Following Lipinski's Rule of Five, (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate?
The CAS number of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate is 302901-82-2.
What is the molecular formula of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate?
The molecular formula of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate is C21H19Cl2N3O4.
What is the molecular weight of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate?
The molecular weight of (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate is 447.08 g/mol.
Where can I buy (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate?
You can request a quote for (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (1S,2R,3R,8aS)-ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.