3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid

C17H21NO2 — CID 82134448

IUPAC3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
SMILESCc1cccc(C)c1-n1c(C)cc(CCC(=O)O)c1C
InChIInChI=1S/C17H21NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-7,10H,8-9H2,1-4H3,(H,19,20)
InChIKeyWKALFKJHQXABRK-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.73
Rot. Bonds4

About 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid

3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid (PubChem CID 82134448) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
PubChem CID82134448
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
SMILESCc1cccc(C)c1-n1c(C)cc(CCC(=O)O)c1C
InChIInChI=1S/C17H21NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-7,10H,8-9H2,1-4H3,(H,19,20)
InChIKeyWKALFKJHQXABRK-UHFFFAOYSA-N
XLogP3.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid (CID 82134448) is 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid is Cc1cccc(C)c1-n1c(C)cc(CCC(=O)O)c1C.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid?
The InChIKey is WKALFKJHQXABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-7,10H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid?
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 82134448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).