(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate

C11H17NO3 — CID 135170747

IUPAC(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(CC)=CC(=O)N1C
InChIInChI=1S/C11H17NO3/c1-4-6-10(14)15-11-8(5-2)7-9(13)12(11)3/h7,11H,4-6H2,1-3H3
InChIKeyDQYJYJSKJONVEP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.46
Rot. Bonds4

About (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate

(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate (PubChem CID 135170747) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate.

Molecular Properties

Compound Name(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
PubChem CID135170747
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(CC)=CC(=O)N1C
InChIInChI=1S/C11H17NO3/c1-4-6-10(14)15-11-8(5-2)7-9(13)12(11)3/h7,11H,4-6H2,1-3H3
InChIKeyDQYJYJSKJONVEP-UHFFFAOYSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The IUPAC name of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate (CID 135170747) is (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate.
What is the SMILES notation for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The canonical SMILES for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate is CCCC(=O)OC1C(CC)=CC(=O)N1C.
What is the InChIKey of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The InChIKey is DQYJYJSKJONVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-10(14)15-11-8(5-2)7-9(13)12(11)3/h7,11H,4-6H2,1-3H3.
What are the key properties of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate has a molecular weight of 211.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate is sourced from PubChem (CID 135170747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).