[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate

C14H19NO4 — CID 2563194

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C14H19NO4/c1-5-6-12(18)19-7-11(17)14-8(2)13(10(4)16)9(3)15-14/h15H,5-7H2,1-4H3
InChIKeyMYMRBMQKPKYTQL-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate (PubChem CID 2563194) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate
PubChem CID2563194
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C14H19NO4/c1-5-6-12(18)19-7-11(17)14-8(2)13(10(4)16)9(3)15-14/h15H,5-7H2,1-4H3
InChIKeyMYMRBMQKPKYTQL-UHFFFAOYSA-N
XLogP2.36
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate (CID 2563194) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate?
The InChIKey is MYMRBMQKPKYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-6-12(18)19-7-11(17)14-8(2)13(10(4)16)9(3)15-14/h15H,5-7H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate is sourced from PubChem (CID 2563194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).