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

C21H20ClN3O2 — CID 125127100

IUPAC1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-14-8-10-15(11-9-14)13-19(26)25-12-4-7-18(25)21-23-20(24-27-21)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3/t18-/m1/s1
InChIKeyKWHYUEZLLJEMQR-GOSISDBHSA-N
MW381.86 g/mol
LogP4.60
Rot. Bonds4

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

1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 125127100) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID125127100
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-14-8-10-15(11-9-14)13-19(26)25-12-4-7-18(25)21-23-20(24-27-21)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3/t18-/m1/s1
InChIKeyKWHYUEZLLJEMQR-GOSISDBHSA-N
XLogP4.60
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 91888608
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 125126931
1-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 95116595
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 53206168
1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 95116596
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 91888620
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119
[(2S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 91916551
[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 91888614

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-(4-methylphenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (CID 125127100) is 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1.
What is the InChIKey of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is KWHYUEZLLJEMQR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-14-8-10-15(11-9-14)13-19(26)25-12-4-7-18(25)21-23-20(24-27-21)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 381.86 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 125127100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).