5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

C11H15NO4 — CID 614437

IUPAC5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
InChIKeyMKNHWTOENPMOPQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.76
Rot. Bonds4

About 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 614437) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID614437
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
InChIKeyMKNHWTOENPMOPQ-UHFFFAOYSA-N
XLogP1.76
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (CID 614437) is 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C.
What is the InChIKey of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MKNHWTOENPMOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 614437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).