4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid

C14H19NO4 — CID 114106812

IUPAC4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCC1OCCC1Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-13-10(4-5-19-13)7-15-8-11(9(2)16)6-12(15)14(17)18/h6,8,10,13H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLOGGQVCDPRWRTA-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.20
Rot. Bonds5

About 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114106812) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114106812
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCC1OCCC1Cn1cc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-13-10(4-5-19-13)7-15-8-11(9(2)16)6-12(15)14(17)18/h6,8,10,13H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLOGGQVCDPRWRTA-UHFFFAOYSA-N
XLogP2.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343
4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604126
4-[[(2-ethyloxolan-3-yl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 114106528
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-acetyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 114603028
N-[[(2R,3R)-2-ethyloxolan-3-yl]methyl]benzamide
CID 134565640
4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606149
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604838

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid (CID 114106812) is 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid is CCC1OCCC1Cn1cc(C(C)=O)cc1C(=O)O.
What is the InChIKey of 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is LOGGQVCDPRWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-13-10(4-5-19-13)7-15-8-11(9(2)16)6-12(15)14(17)18/h6,8,10,13H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(2-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.20, 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-ethyloxolan-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114106812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).