(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one

C39H45Cl2NO2Si — CID 174193399

About (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one

(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one (PubChem CID 174193399) has the molecular formula C39H45Cl2NO2Si and a molecular weight of 658.79 g/mol. Its IUPAC name is (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one.

Molecular Properties

• Compound Name: (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
• PubChem CID: 174193399
• Molecular Formula: C39H45Cl2NO2Si
• Molecular Weight: 658.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
• SMILES: CCC1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C39H45Cl2NO2Si/c1-6-28-26-36(30-15-14-16-32(41)25-30)37(29-21-23-31(40)24-22-29)42(38(28)43)33(7-2)27-44-45(39(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-25,28,33,36-37H,6-7,26-27H2,1-5H3/t28?,33?,36?,37-/m1/s1
• InChIKey: BQHGJBBBFDBXSE-VTIPWCEDSA-N
• XLogP: 9.43
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one (CID 174193399) is (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one.

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

The canonical SMILES for (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one is CCC1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.

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

The InChIKey is BQHGJBBBFDBXSE-VTIPWCEDSA-N. The full InChI is InChI=1S/C39H45Cl2NO2Si/c1-6-28-26-36(30-15-14-16-32(41)25-30)37(29-21-23-31(40)24-22-29)42(38(28)43)33(7-2)27-44-45(39(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-25,28,33,36-37H,6-7,26-27H2,1-5H3/t28?,33?,36?,37-/m1/s1.

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

(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one has a molecular weight of 658.79 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one is sourced from PubChem (CID 174193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).