(3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one

C37H41Cl2NO2Si — CID 89481374

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

(3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one (PubChem CID 89481374) has the molecular formula C37H41Cl2NO2Si and a molecular weight of 630.73 g/mol. Its IUPAC name is (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one
• PubChem CID: 89481374
• Molecular Formula: C37H41Cl2NO2Si
• Molecular Weight: 630.73 g/mol
• Exact Mass: 629.23
• IUPAC Name: (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one
• SMILES: C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C37H41Cl2NO2Si/c1-26(22-23-42-43(37(2,3)4,31-14-7-5-8-15-31)32-16-9-6-10-17-32)33-25-34(28-12-11-13-30(39)24-28)35(40-36(33)41)27-18-20-29(38)21-19-27/h5-21,24,26,33-35H,22-23,25H2,1-4H3,(H,40,41)/t26-,33+,34+,35+/m0/s1
• InChIKey: HRMLPLOHOSIOMU-BINWWWHHSA-N
• XLogP: 8.56
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
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 (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one?

The IUPAC name of (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one (CID 89481374) is (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one.

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

The canonical SMILES for (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one is C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O.

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

The InChIKey is HRMLPLOHOSIOMU-BINWWWHHSA-N. The full InChI is InChI=1S/C37H41Cl2NO2Si/c1-26(22-23-42-43(37(2,3)4,31-14-7-5-8-15-31)32-16-9-6-10-17-32)33-25-34(28-12-11-13-30(39)24-28)35(40-36(33)41)27-18-20-29(38)21-19-27/h5-21,24,26,33-35H,22-23,25H2,1-4H3,(H,40,41)/t26-,33+,34+,35+/m0/s1.

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

(3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one has a molecular weight of 630.73 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-3-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)piperidin-2-one is sourced from PubChem (CID 89481374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).