ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate

C8H12F2N2O3 — CID 171813309

IUPACethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1CC(F)F
InChIInChI=1S/C8H12F2N2O3/c1-2-15-8(14)5-3-7(13)11-12(5)4-6(9)10/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyHLMNCIZBICBVBG-UHFFFAOYSA-N
MW222.19 g/mol
LogP-0.08
Rot. Bonds4

About ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate

ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate (PubChem CID 171813309) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate
PubChem CID171813309
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Nameethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1CC(F)F
InChIInChI=1S/C8H12F2N2O3/c1-2-15-8(14)5-3-7(13)11-12(5)4-6(9)10/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyHLMNCIZBICBVBG-UHFFFAOYSA-N
XLogP-0.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate (CID 171813309) is ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate is CCOC(=O)C1CC(=O)NN1CC(F)F.
What is the InChIKey of ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate?
The InChIKey is HLMNCIZBICBVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c1-2-15-8(14)5-3-7(13)11-12(5)4-6(9)10/h5-6H,2-4H2,1H3,(H,11,13).
What are the key properties of ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate?
ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate has a molecular weight of 222.19 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroethyl)-5-oxopyrazolidine-3-carboxylate is sourced from PubChem (CID 171813309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).