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

C18H19FN2O3 — CID 8672444

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H19FN2O3/c1-11-9-16(12(2)21(11)15-7-8-15)18(23)24-10-17(22)20-14-5-3-13(19)4-6-14/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyPJQNBCKBWUNEJQ-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.37
Rot. Bonds5

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

[2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672444) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672444
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H19FN2O3/c1-11-9-16(12(2)21(11)15-7-8-15)18(23)24-10-17(22)20-14-5-3-13(19)4-6-14/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyPJQNBCKBWUNEJQ-UHFFFAOYSA-N
XLogP3.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672444) is [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)n1C1CC1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is PJQNBCKBWUNEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-11-9-16(12(2)21(11)15-7-8-15)18(23)24-10-17(22)20-14-5-3-13(19)4-6-14/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).