N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C27H30F3NO2Si — CID 100993402

About N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 100993402) has the molecular formula C27H30F3NO2Si and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 100993402
• Molecular Formula: C27H30F3NO2Si
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@H](NC(=O)C(F)(F)F)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H30F3NO2Si/c1-20(31-25(32)27(28,29)30)24(21-14-8-5-9-15-21)33-34(26(2,3)4,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24H,1-4H3,(H,31,32)/t20-,24+/m0/s1
• InChIKey: JBSDVJHURQTEKV-GBXCKJPGSA-N
• XLogP: 5.37
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 100993402) is N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1.

What is the InChIKey of N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is JBSDVJHURQTEKV-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H30F3NO2Si/c1-20(31-25(32)27(28,29)30)24(21-14-8-5-9-15-21)33-34(26(2,3)4,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24H,1-4H3,(H,31,32)/t20-,24+/m0/s1.

What are the key properties of N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 485.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 100993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).