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

C14H16FN3O2 — CID 103467090

IUPAC3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3ccc(F)cc3C)no2)C1
InChIInChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3/t10-,12+/m0/s1
InChIKeyNJEBIXOXYIWYPC-CMPLNLGQSA-N
MW277.30 g/mol
LogP2.23
Rot. Bonds3

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

3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467090) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467090
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(-c3ccc(F)cc3C)no2)C1
InChIInChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3/t10-,12+/m0/s1
InChIKeyNJEBIXOXYIWYPC-CMPLNLGQSA-N
XLogP2.23
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 81273814
3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107923521
5-(4-methoxypyrrolidin-2-yl)-3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazole
CID 114876959
3-(4-fluoro-2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 81274408
5-(4-methoxypyrrolidin-2-yl)-3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 115529362
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418
3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102781093
3-(4-fluoro-2-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 81273703
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103083335
3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950705
2-methoxy-4-[5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136879277

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467090) is 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(-c3ccc(F)cc3C)no2)C1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is NJEBIXOXYIWYPC-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8-5-9(15)3-4-11(8)13-17-14(20-18-13)12-6-10(19-2)7-16-12/h3-5,10,12,16H,6-7H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 277.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).