tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C25H42N2O3Si — CID 170947422

About tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 170947422) has the molecular formula C25H42N2O3Si and a molecular weight of 446.71 g/mol. Its IUPAC name is tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 170947422
• Molecular Formula: C25H42N2O3Si
• Molecular Weight: 446.71 g/mol
• Exact Mass: 446.30
• IUPAC Name: tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC(O[Si](C)(C)C(C)(C)C)CC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C25H42N2O3Si/c1-24(2,3)29-23(28)26-17-20-14-22(30-31(7,8)25(4,5)6)15-21(18-26)27(20)16-19-12-10-9-11-13-19/h9-13,20-22H,14-18H2,1-8H3
• InChIKey: NAWPIMVRDHWHME-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.71
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 170947422) is tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(O[Si](C)(C)C(C)(C)C)CC(C1)N2Cc1ccccc1.

What is the InChIKey of tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is NAWPIMVRDHWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3Si/c1-24(2,3)29-23(28)26-17-20-14-22(30-31(7,8)25(4,5)6)15-21(18-26)27(20)16-19-12-10-9-11-13-19/h9-13,20-22H,14-18H2,1-8H3.

What are the key properties of tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 446.71 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 170947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).