N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide

C33H42N2O4Si — CID 11734396

About N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide

N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide (PubChem CID 11734396) has the molecular formula C33H42N2O4Si and a molecular weight of 558.80 g/mol. Its IUPAC name is N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide.

Molecular Properties

• Compound Name: N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
• PubChem CID: 11734396
• Molecular Formula: C33H42N2O4Si
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1/C=[N+](\[O-])Cc1ccccc1
• InChI: InChI=1S/C33H42N2O4Si/c1-32(2,3)38-31(36)35-25-28(22-27(35)24-34(37)23-26-16-10-7-11-17-26)39-40(33(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,24,27-28H,22-23,25H2,1-6H3/b34-24-/t27-,28+/m0/s1
• InChIKey: LMSNBRMQQKVXGO-HAOPSMAVSA-N
• XLogP: 5.72
• TPSA: 64.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?

The IUPAC name of N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide (CID 11734396) is N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide.

What is the SMILES notation for N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?

The canonical SMILES for N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide is CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1/C=[N+](\[O-])Cc1ccccc1.

What is the InChIKey of N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?

The InChIKey is LMSNBRMQQKVXGO-HAOPSMAVSA-N. The full InChI is InChI=1S/C33H42N2O4Si/c1-32(2,3)38-31(36)35-25-28(22-27(35)24-34(37)23-26-16-10-7-11-17-26)39-40(33(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,24,27-28H,22-23,25H2,1-6H3/b34-24-/t27-,28+/m0/s1.

What are the key properties of N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?

N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide has a molecular weight of 558.80 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide is sourced from PubChem (CID 11734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).