4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

C12H18N2O3 — CID 79090946

IUPAC4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(C)n1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-5-6-9(2)14(8)13-10(15)7-12(3,4)11(16)17/h5-6H,7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyGIZRTPQQTQBZPH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.68
Rot. Bonds4

About 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 79090946) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID79090946
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(C)n1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-5-6-9(2)14(8)13-10(15)7-12(3,4)11(16)17/h5-6H,7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyGIZRTPQQTQBZPH-UHFFFAOYSA-N
XLogP1.68
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 79090946) is 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is Cc1ccc(C)n1NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is GIZRTPQQTQBZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-5-6-9(2)14(8)13-10(15)7-12(3,4)11(16)17/h5-6H,7H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79090946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).