3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C13H13BrFN3O2 — CID 107923521

IUPAC3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3cc(F)ccc3Br)no2)C1
InChIInChI=1S/C13H13BrFN3O2/c1-19-8-5-11(16-6-8)13-17-12(18-20-13)9-4-7(15)2-3-10(9)14/h2-4,8,11,16H,5-6H2,1H3/t8-,11+/m0/s1
InChIKeyASHHJLYZJLLCJV-GZMMTYOYSA-N
MW342.17 g/mol
LogP2.69
Rot. Bonds3

About 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 107923521) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID107923521
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3cc(F)ccc3Br)no2)C1
InChIInChI=1S/C13H13BrFN3O2/c1-19-8-5-11(16-6-8)13-17-12(18-20-13)9-4-7(15)2-3-10(9)14/h2-4,8,11,16H,5-6H2,1H3/t8-,11+/m0/s1
InChIKeyASHHJLYZJLLCJV-GZMMTYOYSA-N
XLogP2.69
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 107923521) is 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(-c3cc(F)ccc3Br)no2)C1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is ASHHJLYZJLLCJV-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-19-8-5-11(16-6-8)13-17-12(18-20-13)9-4-7(15)2-3-10(9)14/h2-4,8,11,16H,5-6H2,1H3/t8-,11+/m0/s1.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 342.17 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 107923521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).