ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate

C22H19F4NO6 — CID 129394889

IUPACethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1c1c(F)cccc1OC
InChIInChI=1S/C22H19F4NO6/c1-3-32-21(30)17-18(16-14(23)5-4-6-15(16)31-2)27(20(29)19(17)28)11-12-7-9-13(10-8-12)33-22(24,25)26/h4-10,17-18H,3,11H2,1-2H3/t17-,18+/m1/s1
InChIKeyJKCUTYHCGWGNTF-MSOLQXFVSA-N
MW469.39 g/mol
LogP3.56
Rot. Bonds7

About ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate

ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 129394889) has the molecular formula C22H19F4NO6 and a molecular weight of 469.39 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID129394889
Molecular FormulaC22H19F4NO6
Molecular Weight469.39 g/mol
Exact Mass469.11
IUPAC Nameethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1c1c(F)cccc1OC
InChIInChI=1S/C22H19F4NO6/c1-3-32-21(30)17-18(16-14(23)5-4-6-15(16)31-2)27(20(29)19(17)28)11-12-7-9-13(10-8-12)33-22(24,25)26/h4-10,17-18H,3,11H2,1-2H3/t17-,18+/m1/s1
InChIKeyJKCUTYHCGWGNTF-MSOLQXFVSA-N
XLogP3.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate (CID 129394889) is ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1c1c(F)cccc1OC.
What is the InChIKey of ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is JKCUTYHCGWGNTF-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H19F4NO6/c1-3-32-21(30)17-18(16-14(23)5-4-6-15(16)31-2)27(20(29)19(17)28)11-12-7-9-13(10-8-12)33-22(24,25)26/h4-10,17-18H,3,11H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate?
ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 469.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(2-fluoro-6-methoxyphenyl)-4,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 129394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).