[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C20H23FN2O3 — CID 8672953

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)n(C2CC2)c1C)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3/c1-4-22(16-7-5-15(21)6-8-16)19(24)12-26-20(25)18-11-13(2)23(14(18)3)17-9-10-17/h5-8,11,17H,4,9-10,12H2,1-3H3
InChIKeyWNIAWYGTTIVCPX-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.79
Rot. Bonds6

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672953) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672953
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)n(C2CC2)c1C)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3/c1-4-22(16-7-5-15(21)6-8-16)19(24)12-26-20(25)18-11-13(2)23(14(18)3)17-9-10-17/h5-8,11,17H,4,9-10,12H2,1-3H3
InChIKeyWNIAWYGTTIVCPX-UHFFFAOYSA-N
XLogP3.79
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009853
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7489475
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7612366
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8506195
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 8506177

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672953) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CCN(C(=O)COC(=O)c1cc(C)n(C2CC2)c1C)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WNIAWYGTTIVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-4-22(16-7-5-15(21)6-8-16)19(24)12-26-20(25)18-11-13(2)23(14(18)3)17-9-10-17/h5-8,11,17H,4,9-10,12H2,1-3H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).