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

C39H43Cl2NO4Si — CID 175130250

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

(3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid (PubChem CID 175130250) has the molecular formula C39H43Cl2NO4Si and a molecular weight of 688.77 g/mol. Its IUPAC name is (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid
• PubChem CID: 175130250
• Molecular Formula: C39H43Cl2NO4Si
• Molecular Weight: 688.77 g/mol
• Exact Mass: 687.23
• IUPAC Name: (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid
• SMILES: CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)[C@@](C)(C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C39H43Cl2NO4Si/c1-6-31(26-46-47(38(2,3)4,32-16-9-7-10-17-32)33-18-11-8-12-19-33)42-35(27-20-22-29(40)23-21-27)34(28-14-13-15-30(41)24-28)25-39(5,36(42)43)37(44)45/h7-24,31,34-35H,6,25-26H2,1-5H3,(H,44,45)/t31?,34-,35-,39+/m1/s1
• InChIKey: OCFCSIQODQCBNJ-JBLNKBRQSA-N
• XLogP: 8.50
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid (CID 175130250) is (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid.

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

The canonical SMILES for (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid is CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)[C@@](C)(C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is OCFCSIQODQCBNJ-JBLNKBRQSA-N. The full InChI is InChI=1S/C39H43Cl2NO4Si/c1-6-31(26-46-47(38(2,3)4,32-16-9-7-10-17-32)33-18-11-8-12-19-33)42-35(27-20-22-29(40)23-21-27)34(28-14-13-15-30(41)24-28)25-39(5,36(42)43)37(44)45/h7-24,31,34-35H,6,25-26H2,1-5H3,(H,44,45)/t31?,34-,35-,39+/m1/s1.

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

(3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid has a molecular weight of 688.77 g/mol, XLogP of 8.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 175130250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).