tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

C22H24F3N7O5 — CID 175594774

About tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 175594774) has the molecular formula C22H24F3N7O5 and a molecular weight of 523.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 175594774
• Molecular Formula: C22H24F3N7O5
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.18
• IUPAC Name: tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C[C@@H]1Cn1ccnn1
• InChI: InChI=1S/C22H24F3N7O5/c1-21(2,3)37-20(34)32-11-14(10-15(32)12-31-8-7-26-30-31)27-17(33)19-29-28-18(35-19)13-5-4-6-16(9-13)36-22(23,24)25/h4-9,14-15H,10-12H2,1-3H3,(H,27,33)/t14?,15-/m1/s1
• InChIKey: CJXZMCTXTFJGGO-YSSOQSIOSA-N
• XLogP: 3.03
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 175594774) is tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C[C@@H]1Cn1ccnn1.

What is the InChIKey of tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is CJXZMCTXTFJGGO-YSSOQSIOSA-N. The full InChI is InChI=1S/C22H24F3N7O5/c1-21(2,3)37-20(34)32-11-14(10-15(32)12-31-8-7-26-30-31)27-17(33)19-29-28-18(35-19)13-5-4-6-16(9-13)36-22(23,24)25/h4-9,14-15H,10-12H2,1-3H3,(H,27,33)/t14?,15-/m1/s1.

What are the key properties of tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 523.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(triazol-1-ylmethyl)-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175594774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).