3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C16H17NO4 — CID 707445

IUPAC3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-11-2-4-12(5-3-11)14-8-6-13(7-9-15(18)19)17(14)10-16(20)21/h2-6,8H,7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyPCXIOEHMINECRC-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.57
Rot. Bonds6

About 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 707445) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID707445
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-11-2-4-12(5-3-11)14-8-6-13(7-9-15(18)19)17(14)10-16(20)21/h2-6,8H,7,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyPCXIOEHMINECRC-UHFFFAOYSA-N
XLogP2.57
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.57
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-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 707445) is 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1.
What is the InChIKey of 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is PCXIOEHMINECRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-2-4-12(5-3-11)14-8-6-13(7-9-15(18)19)17(14)10-16(20)21/h2-6,8H,7,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.57, 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-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).