3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid

C11H15NO3 — CID 59933740

IUPAC3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
SMILESCCCCc1c[nH]c(CC(=O)C(=O)O)c1
InChIInChI=1S/C11H15NO3/c1-2-3-4-8-5-9(12-7-8)6-10(13)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15)
InChIKeyYKMWWKJVAYPHAC-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.55
Rot. Bonds6

About 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid

3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid (PubChem CID 59933740) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
PubChem CID59933740
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
SMILESCCCCc1c[nH]c(CC(=O)C(=O)O)c1
InChIInChI=1S/C11H15NO3/c1-2-3-4-8-5-9(12-7-8)6-10(13)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15)
InChIKeyYKMWWKJVAYPHAC-UHFFFAOYSA-N
XLogP1.55
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid
CID 68633234
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
2,2-dimethyl-3-(4-propyl-1H-pyrrol-2-yl)propanamide
CID 68737941
butylbenzene;carbonic acid
CID 158278492
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
4,5-dibutylphthalic acid
CID 57316661
2-(3,5-dihexylphenyl)acetate
CID 140700736
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
(2,4,6-tributylphenyl)methanol
CID 21099541
2-butyl-4-tert-butyl-1H-pyrrole
CID 155369940
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid (CID 59933740) is 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid is CCCCc1c[nH]c(CC(=O)C(=O)O)c1.
What is the InChIKey of 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid?
The InChIKey is YKMWWKJVAYPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-3-4-8-5-9(12-7-8)6-10(13)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid?
3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid is sourced from PubChem (CID 59933740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).