(2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide

C32H42N2O4Si — CID 15441178

About (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide

(2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide (PubChem CID 15441178) has the molecular formula C32H42N2O4Si and a molecular weight of 546.78 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide.

Molecular Properties

• Compound Name: (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide
• PubChem CID: 15441178
• Molecular Formula: C32H42N2O4Si
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.29
• IUPAC Name: (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide
• SMILES: C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](/C=[N+](\[O-])Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N2O4Si/c1-25(29(33-30(35)37-31(2,3)4)24-34(36)23-26-17-11-8-12-18-26)38-39(32(5,6)7,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,24-25,29H,23H2,1-7H3,(H,33,35)/b34-24-/t25-,29-/m1/s1
• InChIKey: KHJUABOORAGILL-CLYGALLSSA-N
• XLogP: 5.63
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide?

The IUPAC name of (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide (CID 15441178) is (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide.

What is the SMILES notation for (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide?

The canonical SMILES for (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide is C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](/C=[N+](\[O-])Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide?

The InChIKey is KHJUABOORAGILL-CLYGALLSSA-N. The full InChI is InChI=1S/C32H42N2O4Si/c1-25(29(33-30(35)37-31(2,3)4)24-34(36)23-26-17-11-8-12-18-26)38-39(32(5,6)7,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,24-25,29H,23H2,1-7H3,(H,33,35)/b34-24-/t25-,29-/m1/s1.

What are the key properties of (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide?

(2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide has a molecular weight of 546.78 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-1-imine oxide is sourced from PubChem (CID 15441178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).