ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate

C15H16FNO3 — CID 105422122

IUPACethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-6-7-14(19-2)12(16)9-11/h4-9H,3,10H2,1-2H3
InChIKeyZJWDSLPJJAASQY-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.86
Rot. Bonds5

About ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate

ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 105422122) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
PubChem CID105422122
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Nameethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C15H16FNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-6-7-14(19-2)12(16)9-11/h4-9H,3,10H2,1-2H3
InChIKeyZJWDSLPJJAASQY-UHFFFAOYSA-N
XLogP2.86
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 82480154
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876286
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate (CID 105422122) is ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is ZJWDSLPJJAASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-6-7-14(19-2)12(16)9-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).