4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid

C11H15NO3 — CID 84734291

IUPAC4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid
SMILESCC(C)n1cccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H15NO3/c1-8(2)12-7-3-4-9(12)10(13)5-6-11(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyMFHNAQZIKYCJHF-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.12
Rot. Bonds5

About 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid

4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid (PubChem CID 84734291) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid
PubChem CID84734291
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid
SMILESCC(C)n1cccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H15NO3/c1-8(2)12-7-3-4-9(12)10(13)5-6-11(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyMFHNAQZIKYCJHF-UHFFFAOYSA-N
XLogP2.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L-731988
CID 475513
4-(1-Benzyl-1H-pyrrol-2-yl)-2,4-dioxo-butyric acid
CID 483749
methyl 4-(1-methyl-1H-pyrrol-2-yl)-2,4-dioxobutanoate
CID 6472067
1H-Pyrrole-2-butanoic acid, a,g-dioxo-1-(3-phenylpropyl)-
CID 475515
4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 258376
4-Oxo-4-(2-pyridyl)butyric acid
CID 2760269
ethyl 3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanoate
CID 10352629
8-Oxo-5,6,7,8-tetrahydroindolizine-5-carboxylic acid
CID 55269906
2,4,6-Trioxo-6-(2-pyridyl)hexanoic acid
CID 15958366
4-[1-[(3-Fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-butanoic acid
CID 510806
4-[1-[(2-Fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-butanoic acid
CID 510807
4-[1-[3-(4-Fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxo-butanoic acid
CID 510812

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid (CID 84734291) is 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid is CC(C)n1cccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid?
The InChIKey is MFHNAQZIKYCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(2)12-7-3-4-9(12)10(13)5-6-11(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid?
4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid has a molecular weight of 209.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid is sourced from PubChem (CID 84734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).