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

C21H20ClN3O2 — CID 95116596

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

1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 95116596) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
• PubChem CID: 95116596
• Molecular Formula: C21H20ClN3O2
• Molecular Weight: 381.86 g/mol
• Exact Mass: 381.12
• IUPAC Name: 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)cc1
• InChI: InChI=1S/C21H20ClN3O2/c1-14-7-9-15(10-8-14)12-19(26)25-11-3-6-18(25)21-23-20(24-27-21)16-4-2-5-17(22)13-16/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3/t18-/m0/s1
• InChIKey: YWVGFJFZXVBLHZ-SFHVURJKSA-N
• XLogP: 4.60
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.86
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?

The IUPAC name of 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (CID 95116596) is 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

What is the SMILES notation for 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?

The canonical SMILES for 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)cc1.

What is the InChIKey of 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?

The InChIKey is YWVGFJFZXVBLHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-14-7-9-15(10-8-14)12-19(26)25-11-3-6-18(25)21-23-20(24-27-21)16-4-2-5-17(22)13-16/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3/t18-/m0/s1.

What are the key properties of 1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?

1-[(2S)-2-[3-(3-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-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 95116596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).