4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid

C11H15NO4 — CID 102700128

IUPAC4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
SMILESCOC(C)Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO4/c1-7(16-3)5-12-6-9(8(2)13)4-10(12)11(14)15/h4,6-7H,5H2,1-3H3,(H,14,15)
InChIKeyJUWVOLCJCQYMSM-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.42
Rot. Bonds5

About 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid

4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid (PubChem CID 102700128) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
PubChem CID102700128
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
SMILESCOC(C)Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO4/c1-7(16-3)5-12-6-9(8(2)13)4-10(12)11(14)15/h4,6-7H,5H2,1-3H3,(H,14,15)
InChIKeyJUWVOLCJCQYMSM-UHFFFAOYSA-N
XLogP1.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
CID 114605686
4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606149
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
CID 114604651
4-acetyl-1-(1-piperidin-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604416
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
1-(2-ethoxypropyl)-4-iodopyrrole-2-carboxylic acid
CID 114606710
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251
4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114605284
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid (CID 102700128) is 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid is COC(C)Cn1cc(C(C)=O)cc1C(=O)O.
What is the InChIKey of 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid?
The InChIKey is JUWVOLCJCQYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(16-3)5-12-6-9(8(2)13)4-10(12)11(14)15/h4,6-7H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 102700128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).