(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate

C10H15NO3 — CID 135170524

IUPAC(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C)=CC(=O)N1C
InChIInChI=1S/C10H15NO3/c1-4-5-9(13)14-10-7(2)6-8(12)11(10)3/h6,10H,4-5H2,1-3H3
InChIKeyIKSUMIKAZNLFSI-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.07
Rot. Bonds3

About (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate

(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate (PubChem CID 135170524) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate.

Molecular Properties

Compound Name(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate
PubChem CID135170524
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C)=CC(=O)N1C
InChIInChI=1S/C10H15NO3/c1-4-5-9(13)14-10-7(2)6-8(12)11(10)3/h6,10H,4-5H2,1-3H3
InChIKeyIKSUMIKAZNLFSI-UHFFFAOYSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The IUPAC name of (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate (CID 135170524) is (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate.
What is the SMILES notation for (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The canonical SMILES for (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate is CCCC(=O)OC1C(C)=CC(=O)N1C.
What is the InChIKey of (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The InChIKey is IKSUMIKAZNLFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5-9(13)14-10-7(2)6-8(12)11(10)3/h6,10H,4-5H2,1-3H3.
What are the key properties of (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate?
(1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate has a molecular weight of 197.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-oxo-2H-pyrrol-2-yl) butanoate is sourced from PubChem (CID 135170524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).