[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C20H19FN2O4 — CID 2363200

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4/c1-13-10-18(14(2)23(13)16-7-5-15(21)6-8-16)20(25)27-12-19(24)22-11-17-4-3-9-26-17/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyYARFTIRKYJXLIM-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.30
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2363200) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2363200
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4/c1-13-10-18(14(2)23(13)16-7-5-15(21)6-8-16)20(25)27-12-19(24)22-11-17-4-3-9-26-17/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyYARFTIRKYJXLIM-UHFFFAOYSA-N
XLogP3.30
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2363200) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is YARFTIRKYJXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-13-10-18(14(2)23(13)16-7-5-15(21)6-8-16)20(25)27-12-19(24)22-11-17-4-3-9-26-17/h3-10H,11-12H2,1-2H3,(H,22,24).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2363200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).