3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H14FN3O — CID 104900480

IUPAC3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C13H14FN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1
InChIKeySKHNCNWXSMMLLB-NSHDSACASA-N
MW247.27 g/mol
LogP2.22
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104900480) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID104900480
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C13H14FN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1
InChIKeySKHNCNWXSMMLLB-NSHDSACASA-N
XLogP2.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 64561284
3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780837
3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
CID 120893888
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 104900480) is 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is Fc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is SKHNCNWXSMMLLB-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 247.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104900480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).