tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate
TL;DR: tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate (CAS 5101-50-8) is a chemical compound with molecular formula C12H19NO2 and molecular weight 209.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
Also Known As: tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate, tert-Butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate, t-butyl-3,4,5-trimethylpyrrolecarboxylate, J1.004.727G, t-butyl 3,4,5-trimethylpyrrole-2-carboxylate
| Molecular Formula | C12H19NO2 |
|---|---|
| Molecular Weight | 209.14 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 42.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 209.14159 |
| Heavy Atoms | 15 |
| Complexity | 244.0 |
Chemical Identifiers
| CAS Number | 5101-50-8 |
|---|---|
| SMILES | CC1=C(NC(=C1C)C(=O)OC(C)(C)C)C |
| InChIKey | JPUCLUDOOSRGFH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate (CAS 5101-50-8), with molecular formula C12H19NO2 and molecular weight 209.14 g/mol. IUPAC: tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate.
Chemical Property Profile of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate
Property Insights of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate
The XLogP value of 3.0 indicates that tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.1 Ų, tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate has 1 hydrogen bond donor(s) and 2 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 tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate?
The CAS number of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate is 5101-50-8.
What is the molecular formula of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate?
The molecular formula of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate is C12H19NO2.
What is the molecular weight of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate?
The molecular weight of tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate is 209.14 g/mol.
Where can I buy tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate?
You can request a quote for tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.