tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate

C26H40N4O3Si — CID 58078504

About tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 58078504) has the molecular formula C26H40N4O3Si and a molecular weight of 484.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
• PubChem CID: 58078504
• Molecular Formula: C26H40N4O3Si
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.29
• IUPAC Name: tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
• SMILES: C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1ccc2cnc3c(ccn3COCC[Si](C)(C)C)c21
• InChI: InChI=1S/C26H40N4O3Si/c1-19-8-11-28(25(31)33-26(2,3)4)17-22(19)30-13-9-20-16-27-24-21(23(20)30)10-12-29(24)18-32-14-15-34(5,6)7/h9-10,12-13,16,19,22H,8,11,14-15,17-18H2,1-7H3/t19-,22+/m1/s1
• InChIKey: OPZUTDJPZZIDFD-KNQAVFIVSA-N
• XLogP: 6.12
• TPSA: 61.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (CID 58078504) is tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1ccc2cnc3c(ccn3COCC[Si](C)(C)C)c21.

What is the InChIKey of tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?

The InChIKey is OPZUTDJPZZIDFD-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H40N4O3Si/c1-19-8-11-28(25(31)33-26(2,3)4)17-22(19)30-13-9-20-16-27-24-21(23(20)30)10-12-29(24)18-32-14-15-34(5,6)7/h9-10,12-13,16,19,22H,8,11,14-15,17-18H2,1-7H3/t19-,22+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate?

tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate has a molecular weight of 484.72 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).