methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate

C41H47Cl2NO4Si — CID 76834359

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

methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate (PubChem CID 76834359) has the molecular formula C41H47Cl2NO4Si and a molecular weight of 716.82 g/mol. Its IUPAC name is methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 76834359
• Molecular Formula: C41H47Cl2NO4Si
• Molecular Weight: 716.82 g/mol
• Exact Mass: 715.27
• IUPAC Name: methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate
• SMILES: CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(C(C)C(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C41H47Cl2NO4Si/c1-7-33(27-48-49(41(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35)44-38(29-21-23-31(42)24-22-29)37(30-15-14-16-32(43)25-30)26-36(39(44)45)28(2)40(46)47-6/h8-25,28,33,36-38H,7,26-27H2,1-6H3
• InChIKey: DERUFBBYEUPMLQ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate (CID 76834359) is methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate.

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

The canonical SMILES for methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate is CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(C(C)C(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

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

The InChIKey is DERUFBBYEUPMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47Cl2NO4Si/c1-7-33(27-48-49(41(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35)44-38(29-21-23-31(42)24-22-29)37(30-15-14-16-32(43)25-30)26-36(39(44)45)28(2)40(46)47-6/h8-25,28,33,36-38H,7,26-27H2,1-6H3.

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

methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 716.82 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 76834359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).