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

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

(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one (PubChem CID 67999218) has the molecular formula C39H45Cl2NO3Si and a molecular weight of 674.79 g/mol. Its IUPAC name is (3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one.

Molecular Properties

Compound Name	(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one
PubChem CID	67999218
Molecular Formula	C39H45Cl2NO3Si
Molecular Weight	674.79 g/mol
Exact Mass	673.25
IUPAC Name	(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one
SMILES	CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)[C@@](C)(CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C39H45Cl2NO3Si/c1-6-32(26-45-46(38(2,3)4,33-16-9-7-10-17-33)34-18-11-8-12-19-34)42-36(28-20-22-30(40)23-21-28)35(25-39(5,27-43)37(42)44)29-14-13-15-31(41)24-29/h7-24,32,35-36,43H,6,25-27H2,1-5H3/t32?,35-,36-,39-/m1/s1
InChIKey	SHUNUSRWPAICON-ODDCQRGJSA-N
XLogP	8.40
TPSA	49.77 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one (CID 67999218) is (3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one.

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

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

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

The InChIKey is SHUNUSRWPAICON-ODDCQRGJSA-N. The full InChI is InChI=1S/C39H45Cl2NO3Si/c1-6-32(26-45-46(38(2,3)4,33-16-9-7-10-17-33)34-18-11-8-12-19-34)42-36(28-20-22-30(40)23-21-28)35(25-39(5,27-43)37(42)44)29-14-13-15-31(41)24-29/h7-24,32,35-36,43H,6,25-27H2,1-5H3/t32?,35-,36-,39-/m1/s1.

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

(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one has a molecular weight of 674.79 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one is sourced from PubChem (CID 67999218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).