[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate

C14H17ClN2O4 — CID 118920421

IUPAC[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=C(Cl)C(=O)N1c1cc(C(C)(C)C)on1
InChIInChI=1S/C14H17ClN2O4/c1-7-11(15)12(19)17(13(7)20-8(2)18)10-6-9(21-16-10)14(3,4)5/h6,13H,1-5H3
InChIKeyQCFRYXAKDOKMMM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.72
Rot. Bonds2

About [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate

[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate (PubChem CID 118920421) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate
PubChem CID118920421
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=C(Cl)C(=O)N1c1cc(C(C)(C)C)on1
InChIInChI=1S/C14H17ClN2O4/c1-7-11(15)12(19)17(13(7)20-8(2)18)10-6-9(21-16-10)14(3,4)5/h6,13H,1-5H3
InChIKeyQCFRYXAKDOKMMM-UHFFFAOYSA-N
XLogP2.72
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate
CID 118920429
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate
CID 159101543
1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-ethyl-2-hydroxy-2H-pyrrol-5-one
CID 118920372
1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-(2,2-dimethylpropylamino)-2-hydroxy-2H-pyrrol-5-one
CID 118927492
1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-(2-cyclopropylethyl)-2-hydroxy-2H-pyrrol-5-one
CID 148800177
4-chloro-2-hydroxy-3-methyl-1-[5-(2-methylhexan-2-yl)-1,2-oxazol-3-yl]-2H-pyrrol-5-one
CID 118920390
[3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-2-oxoimidazolidin-4-yl] N-methylcarbamate
CID 13489666
1-(5-tert-butyl-1,2-oxazol-3-yl)-4,5-bis(hydroxymethyl)imidazolidin-2-one
CID 70566857
(4R)-1-(5-tert-butyl-1,2-oxazol-3-yl)-4-ethoxy-5-hydroxy-3-methylimidazolidin-2-one
CID 118613741
(4R)-1-(5-tert-butyl-1,2-oxazol-3-yl)-4-ethoxy-5-hydroxy-3-methylimidazolidin-2-one;(4S)-1-(5-tert-butyl-1,2-oxazol-3-yl)-4-ethoxy-5-hydroxy-3-methylimidazolidin-2-one
CID 162201840
(4R)-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-hydroxy-4-methoxy-3-methylimidazolidin-2-one
CID 118614402
3-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-1-methylimidazolidin-2-one
CID 20560592

Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate?
The IUPAC name of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate (CID 118920421) is [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate.
What is the SMILES notation for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate?
The canonical SMILES for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate is CC(=O)OC1C(C)=C(Cl)C(=O)N1c1cc(C(C)(C)C)on1.
What is the InChIKey of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate?
The InChIKey is QCFRYXAKDOKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-7-11(15)12(19)17(13(7)20-8(2)18)10-6-9(21-16-10)14(3,4)5/h6,13H,1-5H3.
What are the key properties of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate?
[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate has a molecular weight of 312.75 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 118920421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).