1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

C19H25N3O3 — CID 129471672

About 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129471672) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 129471672
• Molecular Formula: C19H25N3O3
• Molecular Weight: 343.43 g/mol
• Exact Mass: 343.19
• IUPAC Name: 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@H](c2nc(-c3ccc(O[C@@H](C)CC)cc3)no2)C1
• InChI: InChI=1S/C19H25N3O3/c1-4-13(3)24-16-8-6-14(7-9-16)18-20-19(25-21-18)15-10-11-22(12-15)17(23)5-2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15-/m0/s1
• InChIKey: TVQNIMQXGUJYJS-ZFWWWQNUSA-N
• XLogP: 3.64
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.43
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 129471672) is 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](c2nc(-c3ccc(O[C@@H](C)CC)cc3)no2)C1.

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

The InChIKey is TVQNIMQXGUJYJS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-13(3)24-16-8-6-14(7-9-16)18-20-19(25-21-18)15-10-11-22(12-15)17(23)5-2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15-/m0/s1.

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

1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129471672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).