ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate

C15H16FNO2 — CID 105421652

IUPACethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cccc(F)c1
InChIInChI=1S/C15H16FNO2/c1-3-19-15(18)14-11(2)7-8-17(14)10-12-5-4-6-13(16)9-12/h4-9H,3,10H2,1-2H3
InChIKeyJPRJHSBEMVBXPH-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.16
Rot. Bonds4

About ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate (PubChem CID 105421652) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
PubChem CID105421652
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cccc(F)c1
InChIInChI=1S/C15H16FNO2/c1-3-19-15(18)14-11(2)7-8-17(14)10-12-5-4-6-13(16)9-12/h4-9H,3,10H2,1-2H3
InChIKeyJPRJHSBEMVBXPH-UHFFFAOYSA-N
XLogP3.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridine-3-carbonyl]amino]benzoate
CID 110382712
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate (CID 105421652) is ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1Cc1cccc(F)c1.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
The InChIKey is JPRJHSBEMVBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-3-19-15(18)14-11(2)7-8-17(14)10-12-5-4-6-13(16)9-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).