ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate

C11H15NO4 — CID 121006178

IUPACethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(OC(C)=O)cn(C)c1C
InChIInChI=1S/C11H15NO4/c1-5-15-11(14)10-7(2)12(4)6-9(10)16-8(3)13/h6H,5H2,1-4H3
InChIKeyHEFRVALDRGORIC-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.44
Rot. Bonds3

About ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate

ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 121006178) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate
PubChem CID121006178
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(OC(C)=O)cn(C)c1C
InChIInChI=1S/C11H15NO4/c1-5-15-11(14)10-7(2)12(4)6-9(10)16-8(3)13/h6H,5H2,1-4H3
InChIKeyHEFRVALDRGORIC-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate (CID 121006178) is ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(OC(C)=O)cn(C)c1C.
What is the InChIKey of ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is HEFRVALDRGORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-15-11(14)10-7(2)12(4)6-9(10)16-8(3)13/h6H,5H2,1-4H3.
What are the key properties of ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate?
ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 121006178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).