3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid

C17H21NO2 — CID 954342

IUPAC3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIInChI=1S/C17H21NO2/c1-12(2)18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(3)5-7-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyOUINVCDTVSLHKU-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.06
Rot. Bonds5

About 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid

3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 954342) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
PubChem CID954342
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIInChI=1S/C17H21NO2/c1-12(2)18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(3)5-7-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyOUINVCDTVSLHKU-UHFFFAOYSA-N
XLogP4.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid (CID 954342) is 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is OUINVCDTVSLHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(3)5-7-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 954342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).