ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C20H23FN2O6 — CID 7616506

IUPACethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(CCO)CCO)c1-c1ccccc1F
InChIInChI=1S/C20H23FN2O6/c1-3-29-20(28)15-12(2)22-17(16(15)13-6-4-5-7-14(13)21)18(26)19(27)23(8-10-24)9-11-25/h4-7,22,24-25H,3,8-11H2,1-2H3
InChIKeyAHUHYJRTDMLOEU-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.30
Rot. Bonds9

About ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616506) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616506
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC Nameethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(CCO)CCO)c1-c1ccccc1F
InChIInChI=1S/C20H23FN2O6/c1-3-29-20(28)15-12(2)22-17(16(15)13-6-4-5-7-14(13)21)18(26)19(27)23(8-10-24)9-11-25/h4-7,22,24-25H,3,8-11H2,1-2H3
InChIKeyAHUHYJRTDMLOEU-UHFFFAOYSA-N
XLogP1.30
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616502
ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616544
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(2-phenylethylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616587
ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616562
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616422
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616620
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
ethyl 6-(2-fluorophenyl)-2-methyl-4-phenylpyridine-3-carboxylate
CID 132563026

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616506) is ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(CCO)CCO)c1-c1ccccc1F.
What is the InChIKey of ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is AHUHYJRTDMLOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6/c1-3-29-20(28)15-12(2)22-17(16(15)13-6-4-5-7-14(13)21)18(26)19(27)23(8-10-24)9-11-25/h4-7,22,24-25H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).