5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C17H23N3O2 — CID 124829552

IUPAC5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc([C@@H](C)N2[C@H](C)CC[C@@H]2C)n1
InChIInChI=1S/C17H23N3O2/c1-11-9-10-12(2)20(11)13(3)17-18-16(19-22-17)14-7-5-6-8-15(14)21-4/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyCMZACAIKCXPTHJ-FRRDWIJNSA-N
MW301.39 g/mol
LogP3.68
Rot. Bonds4

About 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 124829552) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID124829552
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc([C@@H](C)N2[C@H](C)CC[C@@H]2C)n1
InChIInChI=1S/C17H23N3O2/c1-11-9-10-12(2)20(11)13(3)17-18-16(19-22-17)14-7-5-6-8-15(14)21-4/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyCMZACAIKCXPTHJ-FRRDWIJNSA-N
XLogP3.68
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 124829552) is 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc([C@@H](C)N2[C@H](C)CC[C@@H]2C)n1.
What is the InChIKey of 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is CMZACAIKCXPTHJ-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-9-10-12(2)20(11)13(3)17-18-16(19-22-17)14-7-5-6-8-15(14)21-4/h5-8,11-13H,9-10H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 301.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 124829552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).