ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C21H25FN2O5 — CID 46626165

IUPACethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H25FN2O5/c1-5-28-21(27)18-10-13(2)24(14(18)3)12-19(25)29-15(4)20(26)23-11-16-6-8-17(22)9-7-16/h6-10,15H,5,11-12H2,1-4H3,(H,23,26)
InChIKeyUWLWQXPQFBZXAG-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.67
Rot. Bonds8

About ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46626165) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46626165
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Nameethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H25FN2O5/c1-5-28-21(27)18-10-13(2)24(14(18)3)12-19(25)29-15(4)20(26)23-11-16-6-8-17(22)9-7-16/h6-10,15H,5,11-12H2,1-4H3,(H,23,26)
InChIKeyUWLWQXPQFBZXAG-UHFFFAOYSA-N
XLogP2.67
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46626146
ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979192
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565755
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55417043
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943909
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 46626165) is ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is UWLWQXPQFBZXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-5-28-21(27)18-10-13(2)24(14(18)3)12-19(25)29-15(4)20(26)23-11-16-6-8-17(22)9-7-16/h6-10,15H,5,11-12H2,1-4H3,(H,23,26).
What are the key properties of ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46626165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).