Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate
TL;DR: Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate (CAS 52459-22-0) is a chemical compound with molecular formula C16H17NO4 and molecular weight 287.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-O-benzyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Also Known As: 2-benzyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate, BENZYL 3,5-DIMETHYL-4-(METHOXYCARBONYL)-2-PYRROLECARBOXYLATE, Methyl Benzyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate, 2-O-benzyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate, 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 4-methyl 1-(phenylmethyl) ester (9CI)
| Molecular Formula | C16H17NO4 |
|---|---|
| Molecular Weight | 287.12 g/mol |
| LogP | 2.77514 |
| Topological Polar Surface Area | 68.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 287.11575 |
| Heavy Atoms | 21 |
| Complexity | 658.41656 |
Chemical Identifiers
| CAS Number | 52459-22-0 |
|---|---|
| SMILES | CC1=C(NC(=C1C(=O)OC)C)C(=O)OCC2=CC=CC=C2 |
Product Overview
Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate (CAS 52459-22-0), with molecular formula C16H17NO4 and molecular weight 287.12 g/mol. IUPAC: 2-O-benzyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
Chemical Property Profile of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate
Property Insights of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate
The XLogP value of 2.77514 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate. The TPSA of 68.39 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate. Following Lipinski's Rule of Five, Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate has 1 hydrogen bond donor(s) and 4 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 Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate?
The CAS number of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate is 52459-22-0.
What is the molecular formula of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate?
The molecular formula of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate is C16H17NO4.
What is the molecular weight of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate?
The molecular weight of Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate is 287.12 g/mol.
Where can I buy Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate?
You can request a quote for Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 3,5-dimethyl-4-(methoxycarbonyl)-2-pyrrolecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.