3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

C25H29N3O2 — CID 95764797

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95764797) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 95764797
• Molecular Formula: C25H29N3O2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.23
• IUPAC Name: 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
• SMILES: CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2ccc(C)cc2)no1
• InChI: InChI=1S/C25H29N3O2/c1-3-21(19-8-5-4-6-9-19)22-10-7-17-28(22)24(29)16-15-23-26-25(27-30-23)20-13-11-18(2)12-14-20/h4-6,8-9,11-14,21-22H,3,7,10,15-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: JUDSVFLBUAYWTP-FCHUYYIVSA-N
• XLogP: 5.16
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one (CID 95764797) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CCc1nc(-c2ccc(C)cc2)no1.

What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is JUDSVFLBUAYWTP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-21(19-8-5-4-6-9-19)22-10-7-17-28(22)24(29)16-15-23-26-25(27-30-23)20-13-11-18(2)12-14-20/h4-6,8-9,11-14,21-22H,3,7,10,15-17H2,1-2H3/t21-,22+/m0/s1.

What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one?

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 403.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95764797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).