2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid

C12H18N2O3 — CID 43421967

IUPAC2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(=O)NC(C)C
InChIInChI=1S/C12H18N2O3/c1-7(2)13-11(15)6-14-8(3)5-10(9(14)4)12(16)17/h5,7H,6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyWARGQEZBSPGPME-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.33
Rot. Bonds4

About 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid (PubChem CID 43421967) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
PubChem CID43421967
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(=O)NC(C)C
InChIInChI=1S/C12H18N2O3/c1-7(2)13-11(15)6-14-8(3)5-10(9(14)4)12(16)17/h5,7H,6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyWARGQEZBSPGPME-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
CID 43568043
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
CID 114097652
2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)acetohydrazide
CID 23331712
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
4,6-dimethyl-2-oxo-1-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-3-carboxylic acid
CID 62861236

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid (CID 43421967) is 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CC(=O)NC(C)C.
What is the InChIKey of 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is WARGQEZBSPGPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(2)13-11(15)6-14-8(3)5-10(9(14)4)12(16)17/h5,7H,6H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 43421967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).