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

C15H15NO5 — CID 84756231

IUPAC1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)CCn1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H15NO5/c17-14(18)7-9-16-8-6-12(15(19)20)13(16)10-21-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)
InChIKeyBMFGQQHUIAFMNX-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.24
Rot. Bonds7

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

1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 84756231) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
PubChem CID84756231
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)CCn1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H15NO5/c17-14(18)7-9-16-8-6-12(15(19)20)13(16)10-21-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)
InChIKeyBMFGQQHUIAFMNX-UHFFFAOYSA-N
XLogP2.24
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756223
1-(3-hydroxypropyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756236
1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756221
1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
CID 84756125
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
2-(2-phenylethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756196
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]pyridin-2-one
CID 78863276
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid (CID 84756231) is 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid is O=C(O)CCn1ccc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is BMFGQQHUIAFMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-14(18)7-9-16-8-6-12(15(19)20)13(16)10-21-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid?
1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).