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

C18H23N3O2 — CID 129471624

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

1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129471624) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 129471624
• Molecular Formula: C18H23N3O2
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.18
• IUPAC Name: 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@H](c2nc(Cc3cc(C)ccc3C)no2)C1
• InChI: InChI=1S/C18H23N3O2/c1-4-17(22)21-8-7-14(11-21)18-19-16(20-23-18)10-15-9-12(2)5-6-13(15)3/h5-6,9,14H,4,7-8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: KNOONBFCKVCJLR-AWEZNQCLSA-N
• XLogP: 3.00
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.40
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 129471624) is 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](c2nc(Cc3cc(C)ccc3C)no2)C1.

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

The InChIKey is KNOONBFCKVCJLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-17(22)21-8-7-14(11-21)18-19-16(20-23-18)10-15-9-12(2)5-6-13(15)3/h5-6,9,14H,4,7-8,10-11H2,1-3H3/t14-/m0/s1.

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

1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129471624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).