3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

C13H15ClFN3O2 — CID 120893547

IUPAC3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccccc1OCc1noc([C@@H]2CCNC2)n1
InChIInChI=1S/C13H14FN3O2.ClH/c14-10-3-1-2-4-11(10)18-8-12-16-13(19-17-12)9-5-6-15-7-9;/h1-4,9,15H,5-8H2;1H/t9-;/m1./s1
InChIKeyUNTXIALGGLBPES-SBSPUUFOSA-N
MW299.73 g/mol
LogP2.29
Rot. Bonds4

About 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120893547) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120893547
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccccc1OCc1noc([C@@H]2CCNC2)n1
InChIInChI=1S/C13H14FN3O2.ClH/c14-10-3-1-2-4-11(10)18-8-12-16-13(19-17-12)9-5-6-15-7-9;/h1-4,9,15H,5-8H2;1H/t9-;/m1./s1
InChIKeyUNTXIALGGLBPES-SBSPUUFOSA-N
XLogP2.29
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-azaspiro[2.4]heptan-2-yl)-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893573
3-(phenoxymethyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 62717200
(1S,2S,4R)-2-(aminomethyl)-4-[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 154768252
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893605
3-[(2-fluorophenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911758
3-(2-fluorophenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917759
[(2R,5S)-5-[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine
CID 120893599
5-[(2-fluorophenoxy)methyl]-3-pyrrolidin-3-yl-1H-pyrazole
CID 110089342
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-6-fluorobenzamide
CID 86790986
N-(2-methoxyphenyl)-2-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]acetamide;hydrochloride
CID 120835126
3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120838644

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 120893547) is 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is Cl.Fc1ccccc1OCc1noc([C@@H]2CCNC2)n1.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UNTXIALGGLBPES-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H14FN3O2.ClH/c14-10-3-1-2-4-11(10)18-8-12-16-13(19-17-12)9-5-6-15-7-9;/h1-4,9,15H,5-8H2;1H/t9-;/m1./s1.
What are the key properties of 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 299.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120893547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).