2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid

C10H15NO3 — CID 131049022

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(C)n1C(C)(CO)C(=O)O
InChIInChI=1S/C10H15NO3/c1-7-4-5-8(2)11(7)10(3,6-12)9(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)
InChIKeyBTHCJAMGZFYWJY-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.90
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid

2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid (PubChem CID 131049022) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid
PubChem CID131049022
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(C)n1C(C)(CO)C(=O)O
InChIInChI=1S/C10H15NO3/c1-7-4-5-8(2)11(7)10(3,6-12)9(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)
InChIKeyBTHCJAMGZFYWJY-UHFFFAOYSA-N
XLogP0.90
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid (CID 131049022) is 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid is Cc1ccc(C)n1C(C)(CO)C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid?
The InChIKey is BTHCJAMGZFYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7-4-5-8(2)11(7)10(3,6-12)9(13)14/h4-5,12H,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid?
2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 131049022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).