3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid

C8H11NO4 — CID 129029723

IUPAC3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C=CC1O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5-6,10H,4H2,1H3,(H,12,13)
InChIKeyXRAQRTKTCNQAER-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.58
Rot. Bonds3

About 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid

3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid (PubChem CID 129029723) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid
PubChem CID129029723
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C=CC1O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5-6,10H,4H2,1H3,(H,12,13)
InChIKeyXRAQRTKTCNQAER-UHFFFAOYSA-N
XLogP-0.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid (CID 129029723) is 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid is CC(CN1C(=O)C=CC1O)C(=O)O.
What is the InChIKey of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid?
The InChIKey is XRAQRTKTCNQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5-6,10H,4H2,1H3,(H,12,13).
What are the key properties of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid?
3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 129029723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).