tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

C28H39NO3Si — CID 86700552

About tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 86700552) has the molecular formula C28H39NO3Si and a molecular weight of 465.71 g/mol. Its IUPAC name is tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 86700552
• Molecular Formula: C28H39NO3Si
• Molecular Weight: 465.71 g/mol
• Exact Mass: 465.27
• IUPAC Name: tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]2C[C@H]21
• InChI: InChI=1S/C28H39NO3Si/c1-27(2,3)32-26(30)29-22(18-17-21-19-25(21)29)20-31-33(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25H,17-20H2,1-6H3/t21-,22-,25+/m0/s1
• InChIKey: RGMPOFUTJCIICM-WRALFONMSA-N
• XLogP: 5.35
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 86700552) is tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]2C[C@H]21.

What is the InChIKey of tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is RGMPOFUTJCIICM-WRALFONMSA-N. The full InChI is InChI=1S/C28H39NO3Si/c1-27(2,3)32-26(30)29-22(18-17-21-19-25(21)29)20-31-33(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,25H,17-20H2,1-6H3/t21-,22-,25+/m0/s1.

What are the key properties of tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 465.71 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 86700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).