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

C18H24FN3O2 — CID 129429459

IUPAC5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N([C@H](C)CCc2cccc(F)c2)C1
InChIInChI=1S/C18H24FN3O2/c1-12(7-8-14-5-4-6-15(19)9-14)22-11-16(23-3)10-17(22)18-20-13(2)21-24-18/h4-6,9,12,16-17H,7-8,10-11H2,1-3H3/t12-,16-,17-/m1/s1
InChIKeyDOTJDUQTYZFOHX-CSMYWGQOSA-N
MW333.41 g/mol
LogP3.30
Rot. Bonds6

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

5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 129429459) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID129429459
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N([C@H](C)CCc2cccc(F)c2)C1
InChIInChI=1S/C18H24FN3O2/c1-12(7-8-14-5-4-6-15(19)9-14)22-11-16(23-3)10-17(22)18-20-13(2)21-24-18/h4-6,9,12,16-17H,7-8,10-11H2,1-3H3/t12-,16-,17-/m1/s1
InChIKeyDOTJDUQTYZFOHX-CSMYWGQOSA-N
XLogP3.30
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole (CID 129429459) is 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole is CO[C@@H]1C[C@H](c2nc(C)no2)N([C@H](C)CCc2cccc(F)c2)C1.
What is the InChIKey of 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is DOTJDUQTYZFOHX-CSMYWGQOSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-12(7-8-14-5-4-6-15(19)9-14)22-11-16(23-3)10-17(22)18-20-13(2)21-24-18/h4-6,9,12,16-17H,7-8,10-11H2,1-3H3/t12-,16-,17-/m1/s1.
What are the key properties of 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 333.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 129429459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).