tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H34N2O4 — CID 72792654

About tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 72792654) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 72792654
• Molecular Formula: C20H34N2O4
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.25
• IUPAC Name: tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H34N2O4/c1-8-14-12-21-10-9-15(14)11-16(21)13-22(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h8,14-16H,1,9-13H2,2-7H3/t14-,15-,16-/m0/s1
• InChIKey: YBZWVHSVRXNNHC-JYJNAYRXSA-N
• XLogP: 4.05
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 72792654) is tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C[C@H]1CN2CC[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is YBZWVHSVRXNNHC-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-8-14-12-21-10-9-15(14)11-16(21)13-22(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h8,14-16H,1,9-13H2,2-7H3/t14-,15-,16-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 366.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 72792654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).