4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid

C15H14FNO3 — CID 114604471

IUPAC4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)c2ccccc2F)c1
InChIInChI=1S/C15H14FNO3/c1-9(12-5-3-4-6-13(12)16)17-8-11(10(2)18)7-14(17)15(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyWHYUOHFSAGUKCK-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.14
Rot. Bonds4

About 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid

4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 114604471) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid
PubChem CID114604471
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)c2ccccc2F)c1
InChIInChI=1S/C15H14FNO3/c1-9(12-5-3-4-6-13(12)16)17-8-11(10(2)18)7-14(17)15(19)20/h3-9H,1-2H3,(H,19,20)
InChIKeyWHYUOHFSAGUKCK-UHFFFAOYSA-N
XLogP3.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604042
4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114605284
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337656
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
3-(2-fluorophenyl)butan-2-one
CID 66436572
3-[1-(2-fluorophenyl)ethyl]-5-methyl-1H-imidazole-2-thione
CID 81334671
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
CID 114604651
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid (CID 114604471) is 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C(C)c2ccccc2F)c1.
What is the InChIKey of 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is WHYUOHFSAGUKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-9(12-5-3-4-6-13(12)16)17-8-11(10(2)18)7-14(17)15(19)20/h3-9H,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).