3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

C17H21F2N3O — CID 46956678

IUPAC3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(Cc3cccc(F)c3F)C2)n1
InChIInChI=1S/C17H21F2N3O/c1-17(2,3)16-20-15(23-21-16)12-7-8-22(10-12)9-11-5-4-6-13(18)14(11)19/h4-6,12H,7-10H2,1-3H3
InChIKeyDVIRLVJQLUVQKQ-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.63
Rot. Bonds3

About 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 46956678) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID46956678
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2CCN(Cc3cccc(F)c3F)C2)n1
InChIInChI=1S/C17H21F2N3O/c1-17(2,3)16-20-15(23-21-16)12-7-8-22(10-12)9-11-5-4-6-13(18)14(11)19/h4-6,12H,7-10H2,1-3H3
InChIKeyDVIRLVJQLUVQKQ-UHFFFAOYSA-N
XLogP3.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733
3-tert-butyl-5-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 46956676
2-[(3S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole
CID 124949205
2-[(3R)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 125000961
5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134707810
3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110224431
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
4-(difluoromethyl)-6-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 110217753
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
3-tert-butyl-5-[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110224432
3-methyl-5-[1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128970661
3-(2-methylphenyl)-5-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110091590

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 46956678) is 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is CC(C)(C)c1noc(C2CCN(Cc3cccc(F)c3F)C2)n1.
What is the InChIKey of 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is DVIRLVJQLUVQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-17(2,3)16-20-15(23-21-16)12-7-8-22(10-12)9-11-5-4-6-13(18)14(11)19/h4-6,12H,7-10H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 321.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46956678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).