tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate

C34H44FN3O4 — CID 161414399

About tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate

tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate (PubChem CID 161414399) has the molecular formula C34H44FN3O4 and a molecular weight of 577.74 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate
• PubChem CID: 161414399
• Molecular Formula: C34H44FN3O4
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.33
• IUPAC Name: tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C34H44FN3O4/c1-23(2)40-27-13-11-24(12-14-27)25-9-8-10-26(21-25)38(30(39)41-31(3,4)5)22-33-15-18-34(19-16-33,20-17-33)28-36-29(42-37-28)32(6,7)35/h8-14,21,23H,15-20,22H2,1-7H3
• InChIKey: WQZPUKYOLFWLHH-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate (CID 161414399) is tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate is CC(C)Oc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate?

The InChIKey is WQZPUKYOLFWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O4/c1-23(2)40-27-13-11-24(12-14-27)25-9-8-10-26(21-25)38(30(39)41-31(3,4)5)22-33-15-18-34(19-16-33,20-17-33)28-36-29(42-37-28)32(6,7)35/h8-14,21,23H,15-20,22H2,1-7H3.

What are the key properties of tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate?

tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate has a molecular weight of 577.74 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate is sourced from PubChem (CID 161414399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).