1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone

C22H23N3O4 — CID 95057627

IUPAC1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCOc1ccccc1-c1noc([C@@H]2CCCN2C(=O)COc2ccccc2C)n1
InChIInChI=1S/C22H23N3O4/c1-15-8-3-5-11-18(15)28-14-20(26)25-13-7-10-17(25)22-23-21(24-29-22)16-9-4-6-12-19(16)27-2/h3-6,8-9,11-12,17H,7,10,13-14H2,1-2H3/t17-/m0/s1
InChIKeyNYJUHVCDOGVVDI-KRWDZBQOSA-N
MW393.44 g/mol
LogP3.80
Rot. Bonds6

About 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone

1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 95057627) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID95057627
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCOc1ccccc1-c1noc([C@@H]2CCCN2C(=O)COc2ccccc2C)n1
InChIInChI=1S/C22H23N3O4/c1-15-8-3-5-11-18(15)28-14-20(26)25-13-7-10-17(25)22-23-21(24-29-22)16-9-4-6-12-19(16)27-2/h3-6,8-9,11-12,17H,7,10,13-14H2,1-2H3/t17-/m0/s1
InChIKeyNYJUHVCDOGVVDI-KRWDZBQOSA-N
XLogP3.80
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 53206170
(2-methoxyphenyl)-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53039319
(2S)-N-cyclopentyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057944
N-(2,3-dimethylphenyl)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039468
(2R)-N-cyclohexyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057885
(3-fluoro-4-methylphenyl)-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53039334
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 53039498
(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057959
N-(3,4-dimethylphenyl)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039469
(2R)-N-(2-methoxyphenyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116632
(2S)-N-benzyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057942

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone (CID 95057627) is 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone is COc1ccccc1-c1noc([C@@H]2CCCN2C(=O)COc2ccccc2C)n1.
What is the InChIKey of 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is NYJUHVCDOGVVDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-8-3-5-11-18(15)28-14-20(26)25-13-7-10-17(25)22-23-21(24-29-22)16-9-4-6-12-19(16)27-2/h3-6,8-9,11-12,17H,7,10,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 393.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 95057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).