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

C8H9NO4 — CID 69469083

IUPAC1-(1-carboxyethyl)pyrrole-2-carboxylic acid
SMILESCC(C(=O)O)n1cccc1C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeySVLKDFLUVAJGDX-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.83
Rot. Bonds3

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

1-(1-carboxyethyl)pyrrole-2-carboxylic acid (PubChem CID 69469083) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-(1-carboxyethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)pyrrole-2-carboxylic acid
PubChem CID69469083
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-(1-carboxyethyl)pyrrole-2-carboxylic acid
SMILESCC(C(=O)O)n1cccc1C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeySVLKDFLUVAJGDX-UHFFFAOYSA-N
XLogP0.83
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
CID 69276476
1-(1-carboxybutyl)pyrrole-2-carboxylic acid
CID 69470753
(2S)-2-(3-methoxy-2-oxo-1-pyridinyl)propanoic acid
CID 93203665
1-propan-2-ylsulfonylpyrrole-2-carboxylic acid
CID 83640701
1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756221
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
(2R)-2-(2-oxopyrimidin-1-yl)propanoic acid
CID 124508593
2-hydroxy-3-[(1-propan-2-ylpyrrole-2-carbonyl)amino]propanoic acid
CID 66165599
4-oxo-4-(1-propan-2-ylpyrrol-2-yl)butanoic acid
CID 84734291
2-[2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]propanoic acid
CID 18469031
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)pyrrole-2-carboxylic acid (CID 69469083) is 1-(1-carboxyethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)pyrrole-2-carboxylic acid is CC(C(=O)O)n1cccc1C(=O)O.
What is the InChIKey of 1-(1-carboxyethyl)pyrrole-2-carboxylic acid?
The InChIKey is SVLKDFLUVAJGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(1-carboxyethyl)pyrrole-2-carboxylic acid?
1-(1-carboxyethyl)pyrrole-2-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 69469083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).