[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

C15H14F3N3O3 — CID 155022154

IUPAC[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2noc([C@@H]3CCNC3OC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c1-8-2-4-9(5-3-8)11-20-13(24-21-11)10-6-7-19-12(10)23-14(22)15(16,17)18/h2-5,10,12,19H,6-7H2,1H3/t10-,12?/m1/s1
InChIKeyXLWIEBDNNUGUEF-RWANSRKNSA-N
MW341.29 g/mol
LogP2.55
Rot. Bonds3

About [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155022154) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID155022154
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2noc([C@@H]3CCNC3OC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c1-8-2-4-9(5-3-8)11-20-13(24-21-11)10-6-7-19-12(10)23-14(22)15(16,17)18/h2-5,10,12,19H,6-7H2,1H3/t10-,12?/m1/s1
InChIKeyXLWIEBDNNUGUEF-RWANSRKNSA-N
XLogP2.55
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
[(3S)-3-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174596646
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
3-(4-cyclohexyloxyphenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 167936876
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
5-(2-methylpyrrolidin-3-yl)-3-[4-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 167967118
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (CID 155022154) is [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(-c2noc([C@@H]3CCNC3OC(=O)C(F)(F)F)n2)cc1.
What is the InChIKey of [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XLWIEBDNNUGUEF-RWANSRKNSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-8-2-4-9(5-3-8)11-20-13(24-21-11)10-6-7-19-12(10)23-14(22)15(16,17)18/h2-5,10,12,19H,6-7H2,1H3/t10-,12?/m1/s1.
What are the key properties of [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).