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

C19H27N3O3 — CID 51934667

IUPAC3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(C(C)(C)C)no2)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)12-22-10-6-7-15(22)14-9-8-13(23-4)11-16(14)24-5/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1
InChIKeyJPONMFPKVVAXOW-HNNXBMFYSA-N
MW345.44 g/mol
LogP3.72
Rot. Bonds5

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

3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51934667) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51934667
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(C(C)(C)C)no2)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)12-22-10-6-7-15(22)14-9-8-13(23-4)11-16(14)24-5/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1
InChIKeyJPONMFPKVVAXOW-HNNXBMFYSA-N
XLogP3.72
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
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
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56818743
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51075931
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 18087139
5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897748
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 24505359
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 51260690

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 51934667) is 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc([C@@H]2CCCN2Cc2nc(C(C)(C)C)no2)c(OC)c1.
What is the InChIKey of 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is JPONMFPKVVAXOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)12-22-10-6-7-15(22)14-9-8-13(23-4)11-16(14)24-5/h8-9,11,15H,6-7,10,12H2,1-5H3/t15-/m0/s1.
What are the key properties of 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 345.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51934667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).