5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C22H23N3O4 — CID 41037512

About 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 41037512) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• PubChem CID: 41037512
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• SMILES: COc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C22H23N3O4/c1-26-18-7-3-2-5-16(18)22-23-21(29-24-22)14-25-10-4-6-17(25)15-8-9-19-20(13-15)28-12-11-27-19/h2-3,5,7-9,13,17H,4,6,10-12,14H2,1H3/t17-/m0/s1
• InChIKey: JEHKIIDQANJYKL-KRWDZBQOSA-N
• XLogP: 3.85
• TPSA: 69.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 41037512) is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?

The InChIKey is JEHKIIDQANJYKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-26-18-7-3-2-5-16(18)22-23-21(29-24-22)14-25-10-4-6-17(25)15-8-9-19-20(13-15)28-12-11-27-19/h2-3,5,7-9,13,17H,4,6,10-12,14H2,1H3/t17-/m0/s1.

What are the key properties of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 393.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 41037512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).