ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate

C40H51N3O3Si — CID 69025031

About ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate

ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate (PubChem CID 69025031) has the molecular formula C40H51N3O3Si and a molecular weight of 649.95 g/mol. Its IUPAC name is ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate
• PubChem CID: 69025031
• Molecular Formula: C40H51N3O3Si
• Molecular Weight: 649.95 g/mol
• Exact Mass: 649.37
• IUPAC Name: ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate
• SMILES: CCOC(=O)CCc1cnn(C/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C40H51N3O3Si/c1-7-45-38(44)24-23-32-29-41-43(30-32)28-25-33-31-42(27-26-37(33)46-47(5,6)39(2,3)4)40(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-22,25,29-30,37H,7,23-24,26-28,31H2,1-6H3/b33-25+
• InChIKey: YTCLTNWNFAOGQQ-INKHBPHZSA-N
• XLogP: 8.39
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.95
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate?

The IUPAC name of ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate (CID 69025031) is ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate?

The canonical SMILES for ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cnn(C/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate?

The InChIKey is YTCLTNWNFAOGQQ-INKHBPHZSA-N. The full InChI is InChI=1S/C40H51N3O3Si/c1-7-45-38(44)24-23-32-29-41-43(30-32)28-25-33-31-42(27-26-37(33)46-47(5,6)39(2,3)4)40(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-22,25,29-30,37H,7,23-24,26-28,31H2,1-6H3/b33-25+.

What are the key properties of ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate?

ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate has a molecular weight of 649.95 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 69025031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).