2-ethyl-2-pyrrol-1-ylbutanoic acid

C10H15NO2 — CID 79807107

IUPAC2-ethyl-2-pyrrol-1-ylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1cccc1
InChIInChI=1S/C10H15NO2/c1-3-10(4-2,9(12)13)11-7-5-6-8-11/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyRQRJDXSOZZEWNQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.09
Rot. Bonds4

About 2-ethyl-2-pyrrol-1-ylbutanoic acid

2-ethyl-2-pyrrol-1-ylbutanoic acid (PubChem CID 79807107) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-ethyl-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-pyrrol-1-ylbutanoic acid
PubChem CID79807107
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-ethyl-2-pyrrol-1-ylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1cccc1
InChIInChI=1S/C10H15NO2/c1-3-10(4-2,9(12)13)11-7-5-6-8-11/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyRQRJDXSOZZEWNQ-UHFFFAOYSA-N
XLogP2.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of 2-ethyl-2-pyrrol-1-ylbutanoic acid (CID 79807107) is 2-ethyl-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 2-ethyl-2-pyrrol-1-ylbutanoic acid is CCC(CC)(C(=O)O)n1cccc1.
What is the InChIKey of 2-ethyl-2-pyrrol-1-ylbutanoic acid?
The InChIKey is RQRJDXSOZZEWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-10(4-2,9(12)13)11-7-5-6-8-11/h5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-2-pyrrol-1-ylbutanoic acid?
2-ethyl-2-pyrrol-1-ylbutanoic acid has a molecular weight of 181.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 79807107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).