![4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester structure](/static/products/3993/39931-32-3.webp)
4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester
TL;DR: 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester (CAS 39931-32-3) is a chemical compound with molecular formula C18H24N2O4 and molecular weight 332.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(5,5,7,7-tetramethyl-2-oxo-6,7a-dihydropyrrolo[1,2-b][1,2,4]oxadiazol-1-yl)benzoate
Also Known As: 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester, Benzoic acid, 4-(tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2H)-yl)-, ethyl ester, Ethyl 4-(5,5,7,7-tetramethyl-2-oxotetrahydropyrrolo[1,2-b][1,2,4]oxadiazol-1(2H)-yl)benzoate, ethyl 4-{5,5,7,7-tetramethyl-2-oxo-hexahydropyrrolo[1,2-b][1,2,4]oxadiazol-1-yl}benzoate, ethyl 4-(5,5,7,7-tetramethyl-2-oxo-6,7a-dihydropyrrolo[1,2-b][1,2,4]oxadiazol-1-yl)benzoate
| Molecular Formula | C18H24N2O4 |
|---|---|
| Molecular Weight | 332.17 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 332.1736 |
| Heavy Atoms | 24 |
| Complexity | 523.0 |
Chemical Identifiers
| CAS Number | 39931-32-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2C3C(CC(N3OC2=O)(C)C)(C)C |
| InChIKey | RJXAQNKVPTZWJF-UHFFFAOYSA-N |
Product Overview
4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester (CAS 39931-32-3), with molecular formula C18H24N2O4 and molecular weight 332.17 g/mol. IUPAC: ethyl 4-(5,5,7,7-tetramethyl-2-oxo-6,7a-dihydropyrrolo[1,2-b][1,2,4]oxadiazol-1-yl)benzoate.
Chemical Property Profile of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester
Property Insights of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester
The XLogP value of 4.0 indicates that 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.1 Ų, 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester has 0 hydrogen bond donor(s) and 5 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 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester?
The CAS number of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester is 39931-32-3.
What is the molecular formula of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester?
The molecular formula of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester is C18H24N2O4.
What is the molecular weight of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester?
The molecular weight of 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester is 332.17 g/mol.
Where can I buy 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester?
You can request a quote for 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-(5,6,7,7a-tetrahydro-5,5,7,7-tetramethyl-2-oxopyrrolo[1,2-b][1,2,4]oxadiazol-1(2h)-yl)benzoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.