[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate

C14H14F3N3O4 — CID 131965408

IUPAC[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OC1N=C(c2ccccc2)N(C(F)(F)F)O1)N1CCC(O)C1
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)20-11(9-4-2-1-3-5-9)18-12(24-20)23-13(22)19-7-6-10(21)8-19/h1-5,10,12,21H,6-8H2
InChIKeyGIWAUGQSTZPLNL-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.69
Rot. Bonds2

About [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate

[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 131965408) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate
PubChem CID131965408
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OC1N=C(c2ccccc2)N(C(F)(F)F)O1)N1CCC(O)C1
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)20-11(9-4-2-1-3-5-9)18-12(24-20)23-13(22)19-7-6-10(21)8-19/h1-5,10,12,21H,6-8H2
InChIKeyGIWAUGQSTZPLNL-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3,3-Bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86967237
4-[2-Hydroxy-3-[methyl(3,3,3-trifluoropropyl)amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111249
4-[3-[2,2-Difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111265
4-[2-Hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111442679
4-[2-Hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 112435763

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate (CID 131965408) is [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate is O=C(OC1N=C(c2ccccc2)N(C(F)(F)F)O1)N1CCC(O)C1.
What is the InChIKey of [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GIWAUGQSTZPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c15-14(16,17)20-11(9-4-2-1-3-5-9)18-12(24-20)23-13(22)19-7-6-10(21)8-19/h1-5,10,12,21H,6-8H2.
What are the key properties of [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate?
[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 345.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 131965408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).