4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid

C10H15NO4 — CID 45093305

IUPAC4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4/c1-6-7(2)10(15)11(9(6)14)5-3-4-8(12)13/h9,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyDOXWDSDBHLEBFU-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.35
Rot. Bonds4

About 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid

4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid (PubChem CID 45093305) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
PubChem CID45093305
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4/c1-6-7(2)10(15)11(9(6)14)5-3-4-8(12)13/h9,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyDOXWDSDBHLEBFU-UHFFFAOYSA-N
XLogP0.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid (CID 45093305) is 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid is CC1=C(C)C(O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The InChIKey is DOXWDSDBHLEBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6-7(2)10(15)11(9(6)14)5-3-4-8(12)13/h9,14H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid is sourced from PubChem (CID 45093305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).