ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate

C9H10ClN3O4 — CID 168687503

IUPACethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC(Cl)CC2=O)o1
InChIInChI=1S/C9H10ClN3O4/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3
InChIKeyYKTOJUGPLPCQPB-UHFFFAOYSA-N
MW259.65 g/mol
LogP0.59
Rot. Bonds3

About ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 168687503) has the molecular formula C9H10ClN3O4 and a molecular weight of 259.65 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID168687503
Molecular FormulaC9H10ClN3O4
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Nameethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC(Cl)CC2=O)o1
InChIInChI=1S/C9H10ClN3O4/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3
InChIKeyYKTOJUGPLPCQPB-UHFFFAOYSA-N
XLogP0.59
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168687501
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
ethyl 1-(2-methyltetrazol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 50879826
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
CID 168687546
4-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-one
CID 168702786
ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168704928
methyl 1-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695526
ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
4-chloro-1-(2-methyltetrazol-5-yl)pyrrolidin-2-one
CID 168688452

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate (CID 168687503) is ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CC(Cl)CC2=O)o1.
What is the InChIKey of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YKTOJUGPLPCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3.
What are the key properties of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 259.65 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 168687503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).