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

C37H41Cl2NO3Si — CID 174193087

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

(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one (PubChem CID 174193087) has the molecular formula C37H41Cl2NO3Si and a molecular weight of 646.73 g/mol. Its IUPAC name is (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one
• PubChem CID: 174193087
• Molecular Formula: C37H41Cl2NO3Si
• Molecular Weight: 646.73 g/mol
• Exact Mass: 645.22
• IUPAC Name: (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one
• SMILES: CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)C(O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C37H41Cl2NO3Si/c1-5-30(25-43-44(37(2,3)4,31-15-8-6-9-16-31)32-17-10-7-11-18-32)40-35(26-19-21-28(38)22-20-26)33(24-34(41)36(40)42)27-13-12-14-29(39)23-27/h6-23,30,33-35,41H,5,24-25H2,1-4H3/t30?,33?,34?,35-/m1/s1
• InChIKey: IKZFKUJIUSNABQ-ADVMGXBTSA-N
• XLogP: 7.77
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-hydroxypiperidin-2-one?

The IUPAC name of (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one (CID 174193087) is (6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-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-hydroxypiperidin-2-one?

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

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

The InChIKey is IKZFKUJIUSNABQ-ADVMGXBTSA-N. The full InChI is InChI=1S/C37H41Cl2NO3Si/c1-5-30(25-43-44(37(2,3)4,31-15-8-6-9-16-31)32-17-10-7-11-18-32)40-35(26-19-21-28(38)22-20-26)33(24-34(41)36(40)42)27-13-12-14-29(39)23-27/h6-23,30,33-35,41H,5,24-25H2,1-4H3/t30?,33?,34?,35-/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-hydroxypiperidin-2-one?

(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one has a molecular weight of 646.73 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-hydroxypiperidin-2-one is sourced from PubChem (CID 174193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).