3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid

C15H15NO4 — CID 707444

IUPAC3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)
InChIKeyLXPFFYQTJXBQJX-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.26
Rot. Bonds6

About 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 707444) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID707444
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)
InChIKeyLXPFFYQTJXBQJX-UHFFFAOYSA-N
XLogP2.26
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 707444) is 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is LXPFFYQTJXBQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).