benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

C25H42N2O5Si — CID 86708513

About benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 86708513) has the molecular formula C25H42N2O5Si and a molecular weight of 478.71 g/mol. Its IUPAC name is benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 86708513
• Molecular Formula: C25H42N2O5Si
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.29
• IUPAC Name: benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H42N2O5Si/c1-24(2,3)31-22(28)26(7)20-17-27(23(29)30-18-19-13-11-10-12-14-19)16-15-21(20)32-33(8,9)25(4,5)6/h10-14,20-21H,15-18H2,1-9H3/t20-,21-/m1/s1
• InChIKey: GEXHGGQDXWAXHJ-NHCUHLMSSA-N
• XLogP: 5.65
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 86708513) is benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The InChIKey is GEXHGGQDXWAXHJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H42N2O5Si/c1-24(2,3)31-22(28)26(7)20-17-27(23(29)30-18-19-13-11-10-12-14-19)16-15-21(20)32-33(8,9)25(4,5)6/h10-14,20-21H,15-18H2,1-9H3/t20-,21-/m1/s1.

What are the key properties of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 478.71 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).