N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide

C20H22N4O5 — CID 163146866

About N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide

N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide (PubChem CID 163146866) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
• PubChem CID: 163146866
• Molecular Formula: C20H22N4O5
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.16
• IUPAC Name: N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
• SMILES: COc1ccc(-c2noc([C@H]3C[C@@H](O)CN3Cc3ccc([NH+]([O-])O)cc3)n2)cc1
• InChI: InChI=1S/C20H22N4O5/c1-28-17-8-4-14(5-9-17)19-21-20(29-22-19)18-10-16(25)12-23(18)11-13-2-6-15(7-3-13)24(26)27/h2-9,16,18,24-26H,10-12H2,1H3/t16-,18-/m1/s1
• InChIKey: LXHROZIFQCZICW-SJLPKXTDSA-N
• XLogP: 1.46
• TPSA: 119.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?

The IUPAC name of N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide (CID 163146866) is N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?

The canonical SMILES for N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is COc1ccc(-c2noc([C@H]3C[C@@H](O)CN3Cc3ccc([NH+]([O-])O)cc3)n2)cc1.

What is the InChIKey of N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?

The InChIKey is LXHROZIFQCZICW-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-17-8-4-14(5-9-17)19-21-20(29-22-19)18-10-16(25)12-23(18)11-13-2-6-15(7-3-13)24(26)27/h2-9,16,18,24-26H,10-12H2,1H3/t16-,18-/m1/s1.

What are the key properties of N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?

N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide has a molecular weight of 398.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163146866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).