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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Related Compounds

ethyl 4-amino-1,2-dimethylpyrrole-3-carboxylate
CID 69086572
diethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 578820
ethyl 5-acetyloxy-1-ethylpyrrole-3-carboxylate
CID 121224080
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate
CID 45028122
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
ethyl 1-carbamoyl-2,4-dimethylpyrrole-3-carboxylate
CID 102414688
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
CID 121004665
ethyl 7-acetyloxy-1-methylindazole-5-carboxylate
CID 170986034
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299

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).