ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate

C12H14F2N2O3 — CID 164522517

IUPACethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(O)NN1c1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O3/c1-2-19-12(18)9-6-10(17)15-16(9)11-7(13)4-3-5-8(11)14/h3-5,9-10,15,17H,2,6H2,1H3
InChIKeyBMCSBCSGVIRQCH-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.93
Rot. Bonds3

About ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate

ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate (PubChem CID 164522517) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate
PubChem CID164522517
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(O)NN1c1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O3/c1-2-19-12(18)9-6-10(17)15-16(9)11-7(13)4-3-5-8(11)14/h3-5,9-10,15,17H,2,6H2,1H3
InChIKeyBMCSBCSGVIRQCH-UHFFFAOYSA-N
XLogP0.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
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ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate
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4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate (CID 164522517) is ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate is CCOC(=O)C1CC(O)NN1c1c(F)cccc1F.
What is the InChIKey of ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate?
The InChIKey is BMCSBCSGVIRQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-2-19-12(18)9-6-10(17)15-16(9)11-7(13)4-3-5-8(11)14/h3-5,9-10,15,17H,2,6H2,1H3.
What are the key properties of ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate?
ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate is sourced from PubChem (CID 164522517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).