[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C12H12N2O4 — CID 2535682

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C12H12N2O4/c1-7-11(8(2)18-14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3
InChIKeyZQYCJNTWDOZRDC-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.66
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2535682) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2535682
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C12H12N2O4/c1-7-11(8(2)18-14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3
InChIKeyZQYCJNTWDOZRDC-UHFFFAOYSA-N
XLogP1.66
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539615
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate
CID 2553080
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7291178
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8851735
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4025543
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825440
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 17425658
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2107017
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 2536517
methyl 4-(5-ethyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrole-2-carboxylate
CID 57683033
4-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 57683132
methyl 4-[5-(methoxymethyl)-3-phenyl-1,2-oxazole-4-carbonyl]-1H-pyrrole-2-carboxylate
CID 57683141

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2535682) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZQYCJNTWDOZRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-11(8(2)18-14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2535682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).