3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid

C16H19NO2 — CID 82514060

IUPAC3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
SMILESCc1ccc(C)n1-c1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO2/c1-11(16(18)19)10-14-6-8-15(9-7-14)17-12(2)4-5-13(17)3/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyZPJIWNPSNPHZPM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.36
Rot. Bonds4

About 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid

3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid (PubChem CID 82514060) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
PubChem CID82514060
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
SMILESCc1ccc(C)n1-c1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO2/c1-11(16(18)19)10-14-6-8-15(9-7-14)17-12(2)4-5-13(17)3/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyZPJIWNPSNPHZPM-UHFFFAOYSA-N
XLogP3.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513590
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 146002630
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid (CID 82514060) is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid is Cc1ccc(C)n1-c1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is ZPJIWNPSNPHZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(16(18)19)10-14-6-8-15(9-7-14)17-12(2)4-5-13(17)3/h4-9,11H,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid?
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 82514060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).