[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

C20H32F3NO6SSi — CID 166461095

About [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 166461095) has the molecular formula C20H32F3NO6SSi and a molecular weight of 499.62 g/mol. Its IUPAC name is [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 166461095
• Molecular Formula: C20H32F3NO6SSi
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.17
• IUPAC Name: [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C20H32F3NO6SSi/c1-18(2,3)29-17(25)24-16(13-28-32(7,8)19(4,5)6)14-9-11-15(12-10-14)30-31(26,27)20(21,22)23/h9-12,16H,13H2,1-8H3,(H,24,25)/t16-/m0/s1
• InChIKey: GAXGETBYSJCNRN-INIZCTEOSA-N
• XLogP: 5.50
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (CID 166461095) is [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.

What is the InChIKey of [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?

The InChIKey is GAXGETBYSJCNRN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32F3NO6SSi/c1-18(2,3)29-17(25)24-16(13-28-32(7,8)19(4,5)6)14-9-11-15(12-10-14)30-31(26,27)20(21,22)23/h9-12,16H,13H2,1-8H3,(H,24,25)/t16-/m0/s1.

What are the key properties of [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?

[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 499.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166461095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).