ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate

C12H17NO3 — CID 821619

IUPACethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)=O)c(C)n1C
InChIInChI=1S/C12H17NO3/c1-6-16-12(15)11-7(2)10(9(4)14)8(3)13(11)5/h6H2,1-5H3
InChIKeyOPWGWIFGFWQEEQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.02
Rot. Bonds3

About ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 821619) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID821619
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)=O)c(C)n1C
InChIInChI=1S/C12H17NO3/c1-6-16-12(15)11-7(2)10(9(4)14)8(3)13(11)5/h6H2,1-5H3
InChIKeyOPWGWIFGFWQEEQ-UHFFFAOYSA-N
XLogP2.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate (CID 821619) is ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(C)=O)c(C)n1C.
What is the InChIKey of ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is OPWGWIFGFWQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-6-16-12(15)11-7(2)10(9(4)14)8(3)13(11)5/h6H2,1-5H3.
What are the key properties of ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 821619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).