ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate

C15H14F2N2O7 — CID 175389149

IUPACethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)ccn1OC(=O)On1ccc(F)c1C(=O)OCC
InChIInChI=1S/C15H14F2N2O7/c1-3-23-13(20)11-9(16)5-7-18(11)25-15(22)26-19-8-6-10(17)12(19)14(21)24-4-2/h5-8H,3-4H2,1-2H3
InChIKeyGTHCRMYCSNSXFB-UHFFFAOYSA-N
MW372.28 g/mol
LogP1.60
Rot. Bonds6

About ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate

ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate (PubChem CID 175389149) has the molecular formula C15H14F2N2O7 and a molecular weight of 372.28 g/mol. Its IUPAC name is ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
PubChem CID175389149
Molecular FormulaC15H14F2N2O7
Molecular Weight372.28 g/mol
Exact Mass372.08
IUPAC Nameethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)ccn1OC(=O)On1ccc(F)c1C(=O)OCC
InChIInChI=1S/C15H14F2N2O7/c1-3-23-13(20)11-9(16)5-7-18(11)25-15(22)26-19-8-6-10(17)12(19)14(21)24-4-2/h5-8H,3-4H2,1-2H3
InChIKeyGTHCRMYCSNSXFB-UHFFFAOYSA-N
XLogP1.60
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
CID 174069750
CID 174069750
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 2,6-difluorobenzoate
CID 519631
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate
CID 141185086
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
ethyl 2-(2-fluorophenyl)imidazo[1,2-b]pyridazine-3-carboxylate
CID 72698673

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate (CID 175389149) is ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate is CCOC(=O)c1c(F)ccn1OC(=O)On1ccc(F)c1C(=O)OCC.
What is the InChIKey of ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate?
The InChIKey is GTHCRMYCSNSXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O7/c1-3-23-13(20)11-9(16)5-7-18(11)25-15(22)26-19-8-6-10(17)12(19)14(21)24-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate?
ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate has a molecular weight of 372.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate is sourced from PubChem (CID 175389149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).