1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid

C15H15NO5 — CID 84756221

IUPAC1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C(=O)O)n1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H15NO5/c1-10(14(17)18)16-8-7-12(15(19)20)13(16)9-21-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeySQIQCFGXOLZGNI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.41
Rot. Bonds6

About 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid

1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 84756221) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
PubChem CID84756221
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C(=O)O)n1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H15NO5/c1-10(14(17)18)16-8-7-12(15(19)20)13(16)9-21-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeySQIQCFGXOLZGNI-UHFFFAOYSA-N
XLogP2.41
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756223
1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756231
1-(3-hydroxypropyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756236
1-(1-carboxyethyl)pyrrole-2-carboxylic acid
CID 69469083
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
(2S)-2-methyl-3-phenoxypropanoic acid
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CID 62716397
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82145263
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid (CID 84756221) is 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid is CC(C(=O)O)n1ccc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is SQIQCFGXOLZGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-10(14(17)18)16-8-7-12(15(19)20)13(16)9-21-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).