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

C31H40N2O4Si — CID 11060500

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

(2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide (PubChem CID 11060500) has the molecular formula C31H40N2O4Si and a molecular weight of 532.76 g/mol. Its IUPAC name is (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide
• PubChem CID: 11060500
• Molecular Formula: C31H40N2O4Si
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.28
• IUPAC Name: (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide
• SMILES: CC(C)(C)OC(=O)N[C@H](/C=[N+](\[O-])Cc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H40N2O4Si/c1-30(2,3)37-29(34)32-26(23-33(35)22-25-16-10-7-11-17-25)24-36-38(31(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,23,26H,22,24H2,1-6H3,(H,32,34)/b33-23-/t26-/m1/s1
• InChIKey: PFOVZAHZDXGBNN-DZFFEXCSSA-N
• XLogP: 5.24
• TPSA: 73.63 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	532.76
LogP ≤ 5	5.24
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)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide?

The IUPAC name of (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide (CID 11060500) is (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide.

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

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

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

The InChIKey is PFOVZAHZDXGBNN-DZFFEXCSSA-N. The full InChI is InChI=1S/C31H40N2O4Si/c1-30(2,3)37-29(34)32-26(23-33(35)22-25-16-10-7-11-17-25)24-36-38(31(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,23,26H,22,24H2,1-6H3,(H,32,34)/b33-23-/t26-/m1/s1.

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

(2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide has a molecular weight of 532.76 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-1-imine oxide is sourced from PubChem (CID 11060500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).