4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid

C8H11NO4 — CID 54691783

IUPAC4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C8H11NO4/c1-4(2)9-3-5(8(12)13)6(10)7(9)11/h4,10H,3H2,1-2H3,(H,12,13)
InChIKeyBUFPDTWHUNSJRN-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.13
Rot. Bonds2

About 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid

4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid (PubChem CID 54691783) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
PubChem CID54691783
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C8H11NO4/c1-4(2)9-3-5(8(12)13)6(10)7(9)11/h4,10H,3H2,1-2H3,(H,12,13)
InChIKeyBUFPDTWHUNSJRN-UHFFFAOYSA-N
XLogP0.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid (CID 54691783) is 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid is CC(C)N1CC(C(=O)O)=C(O)C1=O.
What is the InChIKey of 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The InChIKey is BUFPDTWHUNSJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4(2)9-3-5(8(12)13)6(10)7(9)11/h4,10H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).