methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate

C43H49Cl2NO5Si — CID 89481981

About methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate

methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate (PubChem CID 89481981) has the molecular formula C43H49Cl2NO5Si and a molecular weight of 758.86 g/mol. Its IUPAC name is methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate
• PubChem CID: 89481981
• Molecular Formula: C43H49Cl2NO5Si
• Molecular Weight: 758.86 g/mol
• Exact Mass: 757.28
• IUPAC Name: methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)C1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CCC2CC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C43H49Cl2NO5Si/c1-42(2,3)52(34-15-8-6-9-16-34,35-17-10-7-11-18-35)51-38-26-31(38)23-24-46-39(29-19-21-32(44)22-20-29)36(30-13-12-14-33(45)25-30)27-43(4,41(46)49)37(28-47)40(48)50-5/h6-22,25,31,36-39,47H,23-24,26-28H2,1-5H3
• InChIKey: UANFVZVIIVEJHY-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.86
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate (CID 89481981) is methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate is COC(=O)C(CO)C1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CCC2CC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.

What is the InChIKey of methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate?

The InChIKey is UANFVZVIIVEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49Cl2NO5Si/c1-42(2,3)52(34-15-8-6-9-16-34,35-17-10-7-11-18-35)51-38-26-31(38)23-24-46-39(29-19-21-32(44)22-20-29)36(30-13-12-14-33(45)25-30)27-43(4,41(46)49)37(28-47)40(48)50-5/h6-22,25,31,36-39,47H,23-24,26-28H2,1-5H3.

What are the key properties of methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate?

methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate has a molecular weight of 758.86 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxycyclopropyl]ethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-3-hydroxypropanoate is sourced from PubChem (CID 89481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).