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

C22H23ClF3N7O5 — CID 168909231

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

tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 168909231) has the molecular formula C22H23ClF3N7O5 and a molecular weight of 557.92 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
• PubChem CID: 168909231
• Molecular Formula: C22H23ClF3N7O5
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.14
• IUPAC Name: tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C[C@H]1Cn1ccnn1
• InChI: InChI=1S/C22H23ClF3N7O5/c1-21(2,3)38-20(35)33-10-12(8-13(33)11-32-7-6-27-31-32)28-17(34)19-30-29-18(36-19)15-9-14(4-5-16(15)23)37-22(24,25)26/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,28,34)/t12-,13+/m1/s1
• InChIKey: OQTJGZIYRPPBNR-OLZOCXBDSA-N
• XLogP: 3.69
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 168909231) is tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C[C@H]1Cn1ccnn1.

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

The InChIKey is OQTJGZIYRPPBNR-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H23ClF3N7O5/c1-21(2,3)38-20(35)33-10-12(8-13(33)11-32-7-6-27-31-32)28-17(34)19-30-29-18(36-19)15-9-14(4-5-16(15)23)37-22(24,25)26/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,28,34)/t12-,13+/m1/s1.

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

tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 557.92 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[[5-[2-chloro-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).