2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid

C15H17NO2 — CID 654761

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid
SMILESCc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18)
InChIKeyCIUPYBFUPLMRLH-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.97
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid

2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid (PubChem CID 654761) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid
PubChem CID654761
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid
SMILESCc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18)
InChIKeyCIUPYBFUPLMRLH-UHFFFAOYSA-N
XLogP2.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid (CID 654761) is 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid is Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid?
The InChIKey is CIUPYBFUPLMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid?
2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid has a molecular weight of 243.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 654761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).