(4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C25H29N3O4 — CID 98042149

About (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 98042149) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 98042149
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• SMILES: COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1OC
• InChI: InChI=1S/C25H29N3O4/c1-25(2,3)18-11-8-16(9-12-18)24(29)28-14-6-7-19(28)23-26-22(27-32-23)17-10-13-20(30-4)21(15-17)31-5/h8-13,15,19H,6-7,14H2,1-5H3/t19-/m1/s1
• InChIKey: WLXBUNPSHYGSDG-LJQANCHMSA-N
• XLogP: 5.03
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 98042149) is (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1OC.

What is the InChIKey of (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The InChIKey is WLXBUNPSHYGSDG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)18-11-8-16(9-12-18)24(29)28-14-6-7-19(28)23-26-22(27-32-23)17-10-13-20(30-4)21(15-17)31-5/h8-13,15,19H,6-7,14H2,1-5H3/t19-/m1/s1.

What are the key properties of (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

(4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 98042149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).