1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde

C39H43Cl2NO3Si — CID 89481919

About 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde

1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde (PubChem CID 89481919) has the molecular formula C39H43Cl2NO3Si and a molecular weight of 672.77 g/mol. Its IUPAC name is 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde
• PubChem CID: 89481919
• Molecular Formula: C39H43Cl2NO3Si
• Molecular Weight: 672.77 g/mol
• Exact Mass: 671.24
• IUPAC Name: 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde
• SMILES: C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(C)(C=O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C39H43Cl2NO3Si/c1-28(23-24-45-46(38(2,3)4,33-15-8-6-9-16-33)34-17-10-7-11-18-34)42-36(29-19-21-31(40)22-20-29)35(26-39(5,27-43)37(42)44)30-13-12-14-32(41)25-30/h6-22,25,27-28,35-36H,23-24,26H2,1-5H3/t28-,35?,36?,39?/m1/s1
• InChIKey: VASWTUYQEUTVHU-HANXOWLJSA-N
• XLogP: 8.61
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde?

The IUPAC name of 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde (CID 89481919) is 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde.

What is the SMILES notation for 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde?

The canonical SMILES for 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde is C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(C)(C=O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde?

The InChIKey is VASWTUYQEUTVHU-HANXOWLJSA-N. The full InChI is InChI=1S/C39H43Cl2NO3Si/c1-28(23-24-45-46(38(2,3)4,33-15-8-6-9-16-33)34-17-10-7-11-18-34)42-36(29-19-21-31(40)22-20-29)35(26-39(5,27-43)37(42)44)30-13-12-14-32(41)25-30/h6-22,25,27-28,35-36H,23-24,26H2,1-5H3/t28-,35?,36?,39?/m1/s1.

What are the key properties of 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde?

1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde has a molecular weight of 672.77 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde is sourced from PubChem (CID 89481919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).