4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid

C16H17NO3 — CID 114605284

IUPAC4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-11(8-13-6-4-3-5-7-13)17-10-14(12(2)18)9-15(17)16(19)20/h3-7,9-11H,8H2,1-2H3,(H,19,20)
InChIKeyJDDUSNHLABVLHL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.19
Rot. Bonds5

About 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid

4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114605284) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114605284
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-11(8-13-6-4-3-5-7-13)17-10-14(12(2)18)9-15(17)16(19)20/h3-7,9-11H,8H2,1-2H3,(H,19,20)
InChIKeyJDDUSNHLABVLHL-UHFFFAOYSA-N
XLogP3.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 169444011
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
4-acetyl-1-(1-piperidin-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604416
4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid
CID 114604471
4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604042
4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid
CID 114604705
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
CID 110087818
1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
CID 129494665

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid (CID 114605284) is 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C(C)Cc2ccccc2)c1.
What is the InChIKey of 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is JDDUSNHLABVLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(8-13-6-4-3-5-7-13)17-10-14(12(2)18)9-15(17)16(19)20/h3-7,9-11H,8H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid?
4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).