N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C33H40F3NO4Si — CID 11093220

About N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 11093220) has the molecular formula C33H40F3NO4Si and a molecular weight of 599.77 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 11093220
• Molecular Formula: C33H40F3NO4Si
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.27
• IUPAC Name: N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@H](NC(=O)C(F)(F)F)[C@@H](O[C@@](C)(CC=O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C33H40F3NO4Si/c1-25(37-30(39)33(34,35)36)29(26-15-9-6-10-16-26)41-32(5,21-23-38)22-24-40-42(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,23,25,29H,21-22,24H2,1-5H3,(H,37,39)/t25-,29+,32-/m0/s1
• InChIKey: JRDITALWZTUXPR-BVKYAAJPSA-N
• XLogP: 6.13
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 11093220) is N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)[C@@H](O[C@@](C)(CC=O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1.

What is the InChIKey of N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is JRDITALWZTUXPR-BVKYAAJPSA-N. The full InChI is InChI=1S/C33H40F3NO4Si/c1-25(37-30(39)33(34,35)36)29(26-15-9-6-10-16-26)41-32(5,21-23-38)22-24-40-42(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,23,25,29H,21-22,24H2,1-5H3,(H,37,39)/t25-,29+,32-/m0/s1.

What are the key properties of N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 599.77 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-oxopentan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11093220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).