tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate

C26H38INO4Si — CID 175133439

About tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate

tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate (PubChem CID 175133439) has the molecular formula C26H38INO4Si and a molecular weight of 583.58 g/mol. Its IUPAC name is tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate
• PubChem CID: 175133439
• Molecular Formula: C26H38INO4Si
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.16
• IUPAC Name: tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate
• SMILES: COC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CI)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H38INO4Si/c1-25(2,3)32-24(29)28-22(18-27)23(30-7)19-31-33(26(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-23H,18-19H2,1-7H3,(H,28,29)
• InChIKey: RIOSIYQJNRUCFL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate (CID 175133439) is tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate is COC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CI)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate?

The InChIKey is RIOSIYQJNRUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38INO4Si/c1-25(2,3)32-24(29)28-22(18-27)23(30-7)19-31-33(26(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-23H,18-19H2,1-7H3,(H,28,29).

What are the key properties of tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate?

tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate has a molecular weight of 583.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate is sourced from PubChem (CID 175133439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).