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

C21H23N3O3 — CID 8856027

IUPAC5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(-c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m0/s1
InChIKeySOCDFAPAEBLULB-SFHVURJKSA-N
MW365.43 g/mol
LogP4.09
Rot. Bonds6

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

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 8856027) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID8856027
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(-c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m0/s1
InChIKeySOCDFAPAEBLULB-SFHVURJKSA-N
XLogP4.09
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41303738
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
3-[2-(difluoromethoxy)phenyl]-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78815482
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 8856027) is 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is COc1ccc([C@@H]2CCCN2Cc2nc(-c3ccccc3)no2)c(OC)c1.
What is the InChIKey of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is SOCDFAPAEBLULB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 365.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 8856027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).