dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

C23H23FN2O6 — CID 17081512

IUPACdimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H23FN2O6/c1-31-22(29)15-5-8-18(23(30)32-2)19(11-15)25-21(28)16-12-20(27)26(13-16)10-9-14-3-6-17(24)7-4-14/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,25,28)
InChIKeyDSDINNLVAUEVFD-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.43
Rot. Bonds7

About dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 17081512) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID17081512
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Namedimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H23FN2O6/c1-31-22(29)15-5-8-18(23(30)32-2)19(11-15)25-21(28)16-12-20(27)26(13-16)10-9-14-3-6-17(24)7-4-14/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,25,28)
InChIKeyDSDINNLVAUEVFD-UHFFFAOYSA-N
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Dimethyl 2-acetamidoterephthalate
CID 228014
Dimethyl 2-({[benzyl(ethyl)amino]carbonothioyl}amino)terephthalate
CID 12005369
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
CID 890938
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Dimethyl 2,2'-(malonylbis(azanediyl))dibenzoate
CID 1878977
Methyl 2-(3-fluorobenzamido)benzoate
CID 310546
2-{[1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carbonyl]-amino}-benzoic acid methyl ester
CID 644842
Methyl 2-[[2-[4-[(4-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
CID 651323
Methyl 2-(2-fluorobenzamido)benzoate
CID 785080

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 17081512) is dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1.
What is the InChIKey of dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DSDINNLVAUEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-31-22(29)15-5-8-18(23(30)32-2)19(11-15)25-21(28)16-12-20(27)26(13-16)10-9-14-3-6-17(24)7-4-14/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,25,28).
What are the key properties of dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 442.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 17081512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).