ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate

C12H17NO4 — CID 602128

IUPACethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(C)c1C
InChIInChI=1S/C12H17NO4/c1-5-16-12(15)11-8(3)7(2)10(13-11)6-17-9(4)14/h13H,5-6H2,1-4H3
InChIKeyAYXUJSGYBCZSQW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.87
Rot. Bonds4

About ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate

ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 602128) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID602128
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(C)c1C
InChIInChI=1S/C12H17NO4/c1-5-16-12(15)11-8(3)7(2)10(13-11)6-17-9(4)14/h13H,5-6H2,1-4H3
InChIKeyAYXUJSGYBCZSQW-UHFFFAOYSA-N
XLogP1.87
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 602128) is ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(COC(C)=O)c(C)c1C.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AYXUJSGYBCZSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-5-16-12(15)11-8(3)7(2)10(13-11)6-17-9(4)14/h13H,5-6H2,1-4H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).