3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid

C10H15NO2 — CID 82490702

IUPAC3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)c(C)[nH]1
InChIInChI=1S/C10H15NO2/c1-6(4-10(12)13)9-5-7(2)11-8(9)3/h5-6,11H,4H2,1-3H3,(H,12,13)
InChIKeyWZIYARSPROKCNT-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.21
Rot. Bonds3

About 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid

3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid (PubChem CID 82490702) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
PubChem CID82490702
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)c(C)[nH]1
InChIInChI=1S/C10H15NO2/c1-6(4-10(12)13)9-5-7(2)11-8(9)3/h5-6,11H,4H2,1-3H3,(H,12,13)
InChIKeyWZIYARSPROKCNT-UHFFFAOYSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 83530111
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
2-(2,5-dimethyl-1H-pyrrol-3-yl)acetic acid
CID 82490406
1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
CID 82490657
3-(5-bromo-4-methyl-3-pyridinyl)butanoic acid
CID 83901572
3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
CID 84704398
CID 167634596
CID 167634596
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(3-bromo-2,4-dimethylphenyl)butanoic acid
CID 84809298
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid?
The IUPAC name of 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid (CID 82490702) is 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid is Cc1cc(C(C)CC(=O)O)c(C)[nH]1.
What is the InChIKey of 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid?
The InChIKey is WZIYARSPROKCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(4-10(12)13)9-5-7(2)11-8(9)3/h5-6,11H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid?
3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid has a molecular weight of 181.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid is sourced from PubChem (CID 82490702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).