1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C9H13NO4 — CID 83819094

IUPAC1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC(C)(O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C9H13NO4/c1-9(2,14)5-10-4-6(8(12)13)3-7(10)11/h4,14H,3,5H2,1-2H3,(H,12,13)
InChIKeyMTGPJPNYWJEONZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.04
Rot. Bonds3

About 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83819094) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83819094
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC(C)(O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C9H13NO4/c1-9(2,14)5-10-4-6(8(12)13)3-7(10)11/h4,14H,3,5H2,1-2H3,(H,12,13)
InChIKeyMTGPJPNYWJEONZ-UHFFFAOYSA-N
XLogP-0.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83819094) is 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid is CC(C)(O)CN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is MTGPJPNYWJEONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2,14)5-10-4-6(8(12)13)3-7(10)11/h4,14H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83819094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).