5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole

C15H17F2N3O3 — CID 120838871

IUPAC5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(COCc2noc(C3CC(F)(F)CN3)n2)c1
InChIInChI=1S/C15H17F2N3O3/c1-21-11-4-2-3-10(5-11)7-22-8-13-19-14(23-20-13)12-6-15(16,17)9-18-12/h2-5,12,18H,6-9H2,1H3
InChIKeyYBFWPSFYQJGOPP-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.46
Rot. Bonds6

About 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole

5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole (PubChem CID 120838871) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole
PubChem CID120838871
Molecular FormulaC15H17F2N3O3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole
SMILESCOc1cccc(COCc2noc(C3CC(F)(F)CN3)n2)c1
InChIInChI=1S/C15H17F2N3O3/c1-21-11-4-2-3-10(5-11)7-22-8-13-19-14(23-20-13)12-6-15(16,17)9-18-12/h2-5,12,18H,6-9H2,1H3
InChIKeyYBFWPSFYQJGOPP-UHFFFAOYSA-N
XLogP2.46
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 120838954
(2R)-2-[3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
CID 120838949
5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 110203246
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole;hydrochloride
CID 120838912
5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114350964
(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912207
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835482
[3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazol-5-yl]-(4-methylphenyl)methanamine
CID 120838934
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842
[4-[3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine;hydrochloride
CID 120838927
3-[(3-methoxyphenyl)methoxymethyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120838978
3-[(3-methoxyphenyl)methyl]-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63720028

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole (CID 120838871) is 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole is COc1cccc(COCc2noc(C3CC(F)(F)CN3)n2)c1.
What is the InChIKey of 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole?
The InChIKey is YBFWPSFYQJGOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-21-11-4-2-3-10(5-11)7-22-8-13-19-14(23-20-13)12-6-15(16,17)9-18-12/h2-5,12,18H,6-9H2,1H3.
What are the key properties of 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole?
5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole has a molecular weight of 325.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120838871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).