diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate

C22H23ClN2O7 — CID 108800125

IUPACdiethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1C(=O)OCC
InChIInChI=1S/C22H23ClN2O7/c1-4-30-21(28)17-12(3)32-20(18(17)22(29)31-5-2)24-19(27)13-10-16(26)25(11-13)15-8-6-14(23)7-9-15/h6-9,13H,4-5,10-11H2,1-3H3,(H,24,27)
InChIKeyXUCAXESRDXYVOT-UHFFFAOYSA-N
MW462.89 g/mol
LogP3.59
Rot. Bonds7

About diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108800125) has the molecular formula C22H23ClN2O7 and a molecular weight of 462.89 g/mol. Its IUPAC name is diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108800125
Molecular FormulaC22H23ClN2O7
Molecular Weight462.89 g/mol
Exact Mass462.12
IUPAC Namediethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1C(=O)OCC
InChIInChI=1S/C22H23ClN2O7/c1-4-30-21(28)17-12(3)32-20(18(17)22(29)31-5-2)24-19(27)13-10-16(26)25(11-13)15-8-6-14(23)7-9-15/h6-9,13H,4-5,10-11H2,1-3H3,(H,24,27)
InChIKeyXUCAXESRDXYVOT-UHFFFAOYSA-N
XLogP3.59
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-acetyl-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3-carboxylate
CID 21230126
ethyl 4-acetyl-5-methyl-2-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]furan-3-carboxylate
CID 17308546
diethyl 2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762179
1-(4-chlorophenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108800108
ethyl 4-acetyl-2-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3-carboxylate
CID 108801257
ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55871580
(3R)-1-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084233
(3S)-1-(4-chlorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 805632
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650789
ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate (CID 108800125) is diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is XUCAXESRDXYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O7/c1-4-30-21(28)17-12(3)32-20(18(17)22(29)31-5-2)24-19(27)13-10-16(26)25(11-13)15-8-6-14(23)7-9-15/h6-9,13H,4-5,10-11H2,1-3H3,(H,24,27).
What are the key properties of diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 462.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108800125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).