ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate

C12H12N2O4 — CID 168500523

IUPACethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate
SMILESC#CC1CC(=O)N(c2oncc2C(=O)OCC)C1
InChIInChI=1S/C12H12N2O4/c1-3-8-5-10(15)14(7-8)11-9(6-13-18-11)12(16)17-4-2/h1,6,8H,4-5,7H2,2H3
InChIKeyKSIORZWOLQIIER-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.84
Rot. Bonds3

About ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate

ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate (PubChem CID 168500523) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate
PubChem CID168500523
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate
SMILESC#CC1CC(=O)N(c2oncc2C(=O)OCC)C1
InChIInChI=1S/C12H12N2O4/c1-3-8-5-10(15)14(7-8)11-9(6-13-18-11)12(16)17-4-2/h1,6,8H,4-5,7H2,2H3
InChIKeyKSIORZWOLQIIER-UHFFFAOYSA-N
XLogP0.84
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyrazole-4-carboxylate
CID 168500520
ethyl 5-ethyl-1,2-oxazole-4-carboxylate
CID 14787239
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 168500771
ethyl 5-(chloromethyl)-1,2-oxazole-4-carboxylate
CID 75487595
1-(2-ethylpyrazol-3-yl)-4-ethynylpyrrolidin-2-one
CID 168500602
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168684151
ethyl 3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168693143
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate (CID 168500523) is ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate is C#CC1CC(=O)N(c2oncc2C(=O)OCC)C1.
What is the InChIKey of ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate?
The InChIKey is KSIORZWOLQIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-8-5-10(15)14(7-8)11-9(6-13-18-11)12(16)17-4-2/h1,6,8H,4-5,7H2,2H3.
What are the key properties of ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate?
ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 168500523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).