(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate

C9H13NO3 — CID 135170488

IUPAC(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCCC1=CC(=O)N(C)C1OC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-7-5-8(12)10(3)9(7)13-6(2)11/h5,9H,4H2,1-3H3
InChIKeyDWZXSWQTGSCZLI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.68
Rot. Bonds2

About (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate

(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate (PubChem CID 135170488) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
PubChem CID135170488
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCCC1=CC(=O)N(C)C1OC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-7-5-8(12)10(3)9(7)13-6(2)11/h5,9H,4H2,1-3H3
InChIKeyDWZXSWQTGSCZLI-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-hydroxy-3-(methoxymethyl)-5-oxo-2H-pyrrol-2-yl] acetate
CID 153380625
ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate
CID 135170687
2-hydroxy-3-(methoxymethyl)-1-methyl-2H-pyrrol-5-one
CID 146290040
(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170500
ethyl 1,3-dimethyl-6-oxo-2-phenyl-2H-pyrimidine-4-carboxylate
CID 102408068
[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 11507170
[(2R,3S)-1-methyl-5-oxo-2-(2-oxopropyl)pyrrolidin-3-yl] acetate
CID 125475412
[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
CID 135164349
(3-methyl-1-naphthalen-2-yl-2,5-dioxoimidazolidin-4-yl) acetate
CID 175521992
(2,6-diethylphenyl) acetate
CID 23273842
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 10879681
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The IUPAC name of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate (CID 135170488) is (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate.
What is the SMILES notation for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The canonical SMILES for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate is CCC1=CC(=O)N(C)C1OC(C)=O.
What is the InChIKey of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The InChIKey is DWZXSWQTGSCZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-7-5-8(12)10(3)9(7)13-6(2)11/h5,9H,4H2,1-3H3.
What are the key properties of (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate has a molecular weight of 183.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate is sourced from PubChem (CID 135170488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).