3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid

C11H15NO3 — CID 1096361

IUPAC3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid
SMILESCC(=O)c1c(C)cn(CCC(=O)O)c1C
InChIInChI=1S/C11H15NO3/c1-7-6-12(5-4-10(14)15)8(2)11(7)9(3)13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyBCCXXQHSIPJVDI-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.78
Rot. Bonds4

About 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid

3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid (PubChem CID 1096361) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid
PubChem CID1096361
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid
SMILESCC(=O)c1c(C)cn(CCC(=O)O)c1C
InChIInChI=1S/C11H15NO3/c1-7-6-12(5-4-10(14)15)8(2)11(7)9(3)13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyBCCXXQHSIPJVDI-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid (CID 1096361) is 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid is CC(=O)c1c(C)cn(CCC(=O)O)c1C.
What is the InChIKey of 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid?
The InChIKey is BCCXXQHSIPJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-6-12(5-4-10(14)15)8(2)11(7)9(3)13/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid?
3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 1096361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).