tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C16H22F3N3O5 — CID 154682495

About tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 154682495) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 154682495
• Molecular Formula: C16H22F3N3O5
• Molecular Weight: 393.36 g/mol
• Exact Mass: 393.15
• IUPAC Name: tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC12CC(c3nnc(OCCOCC(F)(F)F)o3)(C1)C2
• InChI: InChI=1S/C16H22F3N3O5/c1-13(2,3)27-11(23)20-15-6-14(7-15,8-15)10-21-22-12(26-10)25-5-4-24-9-16(17,18)19/h4-9H2,1-3H3,(H,20,23)
• InChIKey: WUUNEJKSNQIEJS-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 154682495) is tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(c3nnc(OCCOCC(F)(F)F)o3)(C1)C2.

What is the InChIKey of tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is WUUNEJKSNQIEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O5/c1-13(2,3)27-11(23)20-15-6-14(7-15,8-15)10-21-22-12(26-10)25-5-4-24-9-16(17,18)19/h4-9H2,1-3H3,(H,20,23).

What are the key properties of tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 393.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 154682495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).