4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid

C11H15NO3 — CID 114603028

IUPAC4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
SMILESCCC(C)n1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO3/c1-4-7(2)12-6-9(8(3)13)5-10(12)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyLETJJXLMEBMFBP-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.36
Rot. Bonds4

About 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid

4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid (PubChem CID 114603028) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
PubChem CID114603028
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
SMILESCCC(C)n1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO3/c1-4-7(2)12-6-9(8(3)13)5-10(12)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyLETJJXLMEBMFBP-UHFFFAOYSA-N
XLogP2.36
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114605284
4-acetyl-1-(1-piperidin-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604416
4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604042
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxylic acid
CID 114604471
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603030
5-methoxy-1-(2-methylpentan-3-yl)-4-oxopyridine-2-carboxylic acid
CID 114201516
4-acetyl-1-(4-ethylphenyl)pyrrole-2-carboxylic acid
CID 114603121
4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114170919
4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid
CID 114603347

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid (CID 114603028) is 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid is CCC(C)n1cc(C(C)=O)cc1C(=O)O.
What is the InChIKey of 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is LETJJXLMEBMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-7(2)12-6-9(8(3)13)5-10(12)11(14)15/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid?
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 114603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).