5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine

C23H23ClN2O3 — CID 143810453

About 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine

5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine (PubChem CID 143810453) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine.

Molecular Properties

• Compound Name: 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine
• PubChem CID: 143810453
• Molecular Formula: C23H23ClN2O3
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.14
• IUPAC Name: 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine
• SMILES: COc1ccc(Cc2ccc(N3CCC[C@H]3OO)nc2)cc1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClN2O3/c1-28-21-9-7-16(13-20(21)18-4-2-5-19(24)14-18)12-17-8-10-22(25-15-17)26-11-3-6-23(26)29-27/h2,4-5,7-10,13-15,23,27H,3,6,11-12H2,1H3/t23-/m1/s1
• InChIKey: AMQLDBJMMXINGW-HSZRJFAPSA-N
• XLogP: 5.42
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine?

The IUPAC name of 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine (CID 143810453) is 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine.

What is the SMILES notation for 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine?

The canonical SMILES for 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine is COc1ccc(Cc2ccc(N3CCC[C@H]3OO)nc2)cc1-c1cccc(Cl)c1.

What is the InChIKey of 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine?

The InChIKey is AMQLDBJMMXINGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-28-21-9-7-16(13-20(21)18-4-2-5-19(24)14-18)12-17-8-10-22(25-15-17)26-11-3-6-23(26)29-27/h2,4-5,7-10,13-15,23,27H,3,6,11-12H2,1H3/t23-/m1/s1.

What are the key properties of 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine?

5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine has a molecular weight of 410.90 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine is sourced from PubChem (CID 143810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).