1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C22H22ClN3O4 — CID 125126931

IUPAC1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1OC
InChIInChI=1S/C22H22ClN3O4/c1-28-18-10-9-14(12-19(18)29-2)13-20(27)26-11-5-8-17(26)22-24-21(25-30-22)15-6-3-4-7-16(15)23/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/t17-/m1/s1
InChIKeyJTEVGFUQTPJBBZ-QGZVFWFLSA-N
MW427.89 g/mol
LogP4.31
Rot. Bonds6

About 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 125126931) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID125126931
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1OC
InChIInChI=1S/C22H22ClN3O4/c1-28-18-10-9-14(12-19(18)29-2)13-20(27)26-11-5-8-17(26)22-24-21(25-30-22)15-6-3-4-7-16(15)23/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/t17-/m1/s1
InChIKeyJTEVGFUQTPJBBZ-QGZVFWFLSA-N
XLogP4.31
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 91888608
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125125950
2-(3-chloro-4-methoxyphenyl)-1-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91888728
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 125127100
2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 91916617
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 91888620
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 91888614
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
1-[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 95057627
1-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 125127150

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 125126931) is 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1OC.
What is the InChIKey of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is JTEVGFUQTPJBBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-28-18-10-9-14(12-19(18)29-2)13-20(27)26-11-5-8-17(26)22-24-21(25-30-22)15-6-3-4-7-16(15)23/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 427.89 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 125126931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).