(S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
TL;DR: (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CAS 1164528-35-1) is a chemical compound with molecular formula C18H21ClFN3O3S and molecular weight 413.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (2S)-2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
Also Known As: (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate, tert-butyl (2S)-2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate, tert-butyl (2S)-2-{5-[(2-chloro-6-fluorophenyl)methylthio](1,3,4-oxadiazol-2-y l)}pyrrolidinecarboxylate, TERT-BUTYL 2-(5-{[(2-CHLORO-6-FLUOROPHENYL)METHYL]SULFANYL}-1,3,4-OXADIAZOL-2-YL)PYRROLIDINE-1-CARBOXYLATE
| Molecular Formula | C18H21ClFN3O3S |
|---|---|
| Molecular Weight | 413.10 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 93.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.09763 |
| Heavy Atoms | 27 |
| Complexity | 525.0 |
Chemical Identifiers
| CAS Number | 1164528-35-1 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1C2=NN=C(O2)SCC3=C(C=CC=C3Cl)F |
| InChIKey | LTTQXWUYJOIKRW-AWEZNQCLSA-N |
Product Overview
(S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CAS 1164528-35-1), with molecular formula C18H21ClFN3O3S and molecular weight 413.10 g/mol. IUPAC: tert-butyl (2S)-2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
Chemical Property Profile of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
Property Insights of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
The XLogP value of 4.1 indicates that (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.8 Ų falls within the moderate polarity range, balancing permeability and solubility for (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate. Following Lipinski's Rule of Five, (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate has 0 hydrogen bond donor(s) and 7 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 (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The CAS number of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is 1164528-35-1.
What is the molecular formula of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The molecular formula of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is C18H21ClFN3O3S.
What is the molecular weight of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The molecular weight of (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is 413.10 g/mol.
Where can I buy (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
You can request a quote for (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.