ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

C21H23FN2O5 — CID 7616407

IUPACethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCC(O)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O5/c1-3-29-21(28)16-12(2)23-18(17(16)13-4-6-14(22)7-5-13)19(26)20(27)24-10-8-15(25)9-11-24/h4-7,15,23,25H,3,8-11H2,1-2H3
InChIKeyNKWGXIYFJVXPPQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.47
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616407) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616407
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCC(O)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O5/c1-3-29-21(28)16-12(2)23-18(17(16)13-4-6-14(22)7-5-13)19(26)20(27)24-10-8-15(25)9-11-24/h4-7,15,23,25H,3,8-11H2,1-2H3
InChIKeyNKWGXIYFJVXPPQ-UHFFFAOYSA-N
XLogP2.47
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616132
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616296
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465
ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616282
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 7616407) is ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCC(O)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NKWGXIYFJVXPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-3-29-21(28)16-12(2)23-18(17(16)13-4-6-14(22)7-5-13)19(26)20(27)24-10-8-15(25)9-11-24/h4-7,15,23,25H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).