tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate

C29H38F3NO4Si — CID 11577563

About tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate

tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (PubChem CID 11577563) has the molecular formula C29H38F3NO4Si and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
• PubChem CID: 11577563
• Molecular Formula: C29H38F3NO4Si
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.25
• IUPAC Name: tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
• SMILES: C[C@@H](/C=C/C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H38F3NO4Si/c1-21(15-14-20-24(25(34)36-27(2,3)4)33-26(35)29(30,31)32)37-38(28(5,6)7,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-19,21,24H,20H2,1-7H3,(H,33,35)/b15-14+/t21-,24+/m0/s1
• InChIKey: YAOZGRSMNLQIDM-ZZPVFWNSSA-N
• XLogP: 5.29
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?

The IUPAC name of tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (CID 11577563) is tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.

What is the SMILES notation for tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?

The canonical SMILES for tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is C[C@@H](/C=C/C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?

The InChIKey is YAOZGRSMNLQIDM-ZZPVFWNSSA-N. The full InChI is InChI=1S/C29H38F3NO4Si/c1-21(15-14-20-24(25(34)36-27(2,3)4)33-26(35)29(30,31)32)37-38(28(5,6)7,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-19,21,24H,20H2,1-7H3,(H,33,35)/b15-14+/t21-,24+/m0/s1.

What are the key properties of tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?

tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate has a molecular weight of 549.71 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is sourced from PubChem (CID 11577563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).