1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid

C12H17NO5 — CID 84756125

IUPAC1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
SMILESCCOC(=O)CCn1ccc(C(=O)O)c1COC
InChIInChI=1S/C12H17NO5/c1-3-18-11(14)5-7-13-6-4-9(12(15)16)10(13)8-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyQPVQVXZNOKABBX-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.29
Rot. Bonds7

About 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid

1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 84756125) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
PubChem CID84756125
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
SMILESCCOC(=O)CCn1ccc(C(=O)O)c1COC
InChIInChI=1S/C12H17NO5/c1-3-18-11(14)5-7-13-6-4-9(12(15)16)10(13)8-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyQPVQVXZNOKABBX-UHFFFAOYSA-N
XLogP1.29
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756223
1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756231
ethyl 3-(5-hydroxyindol-1-yl)propanoate
CID 24971969
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
ethyl 3-(7-ethyl-5-hydroxyindol-1-yl)propanoate
CID 162427541
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl butanoate;phthalic acid
CID 175043682
ethyl 3-(7-ethylindol-1-yl)propanoate
CID 43365480
2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid
CID 175411402
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
ethane;ethyl 3-(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)propanoate
CID 143008403

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid (CID 84756125) is 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid is CCOC(=O)CCn1ccc(C(=O)O)c1COC.
What is the InChIKey of 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is QPVQVXZNOKABBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-11(14)5-7-13-6-4-9(12(15)16)10(13)8-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid?
1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).