2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
TL;DR: 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester (CAS 322474-23-7) is a chemical compound with molecular formula C9H12F3NO4 and molecular weight 255.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
Also Known As: 2,6-Difluorobenzonitrile, methyl trifluoropyruvate t-butoxycarbonylimine, Methyl (Z)-2-(Boc-imino)-3,3,3-trifluoropropanoate, 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester, Methyl (2E)-2-tert-butoxycarbonylimino-3,3,3-trifluoro-propanoate
| Molecular Formula | C9H12F3NO4 |
|---|---|
| Molecular Weight | 255.07 g/mol |
| LogP | 2.0978 |
| Topological Polar Surface Area | 64.96 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 255.07184 |
| Heavy Atoms | 17 |
| Complexity | 341.13058 |
Chemical Identifiers
| CAS Number | 322474-23-7 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N=C(C(=O)OC)C(F)(F)F |
Product Overview
2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester (CAS 322474-23-7), with molecular formula C9H12F3NO4 and molecular weight 255.07 g/mol. IUPAC: methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
Chemical Property Profile of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
Property Insights of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
The XLogP value of 2.0978 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester. The TPSA of 64.96 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester. Following Lipinski's Rule of Five, 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester has 0 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 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester?
The CAS number of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester is 322474-23-7.
What is the molecular formula of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester?
The molecular formula of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester is C9H12F3NO4.
What is the molecular weight of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester?
The molecular weight of 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester is 255.07 g/mol.
Where can I buy 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester?
You can request a quote for 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.