ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate

C11H15NO4 — CID 597319

IUPACethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)cc1C
InChIInChI=1S/C11H15NO4/c1-4-15-11(14)10-7(2)5-9(12-10)6-16-8(3)13/h5,12H,4,6H2,1-3H3
InChIKeyQDNMNYWWYSHIIU-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.56
Rot. Bonds4

About ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate

ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 597319) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID597319
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)cc1C
InChIInChI=1S/C11H15NO4/c1-4-15-11(14)10-7(2)5-9(12-10)6-16-8(3)13/h5,12H,4,6H2,1-3H3
InChIKeyQDNMNYWWYSHIIU-UHFFFAOYSA-N
XLogP1.56
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 597319) is ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(COC(C)=O)cc1C.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is QDNMNYWWYSHIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-15-11(14)10-7(2)5-9(12-10)6-16-8(3)13/h5,12H,4,6H2,1-3H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetyloxymethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 597319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).