2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate

C29H40BrNO6Si — CID 72527262

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate (PubChem CID 72527262) has the molecular formula C29H40BrNO6Si and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate
• PubChem CID: 72527262
• Molecular Formula: C29H40BrNO6Si
• Molecular Weight: 606.63 g/mol
• Exact Mass: 605.18
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate
• SMILES: CC(C)(C)OC(=O)NCCOCCOC(=O)C(Br)=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H40BrNO6Si/c1-28(2,3)37-27(33)31-18-20-34-21-22-35-26(32)25(30)17-19-36-38(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17H,18-22H2,1-6H3,(H,31,33)
• InChIKey: UYWSDENTMRJGTR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate (CID 72527262) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate is CC(C)(C)OC(=O)NCCOCCOC(=O)C(Br)=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate?

The InChIKey is UYWSDENTMRJGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrNO6Si/c1-28(2,3)37-27(33)31-18-20-34-21-22-35-26(32)25(30)17-19-36-38(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17H,18-22H2,1-6H3,(H,31,33).

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate?

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate has a molecular weight of 606.63 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2-bromo-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoate is sourced from PubChem (CID 72527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).