tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C21H23F4N3O5S — CID 87142913

About tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 87142913) has the molecular formula C21H23F4N3O5S and a molecular weight of 505.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
• PubChem CID: 87142913
• Molecular Formula: C21H23F4N3O5S
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.13
• IUPAC Name: tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)N(C#N)C1CC1
• InChI: InChI=1S/C21H23F4N3O5S/c1-20(2,3)33-19(30)27-10-14(9-16(27)18(29)28(11-26)13-5-6-13)34(31,32)17-7-4-12(22)8-15(17)21(23,24)25/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1
• InChIKey: UBVKWEYRTQJFTL-ZBFHGGJFSA-N
• XLogP: 3.47
• TPSA: 107.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 87142913) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)N(C#N)C1CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?

The InChIKey is UBVKWEYRTQJFTL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23F4N3O5S/c1-20(2,3)33-19(30)27-10-14(9-16(27)18(29)28(11-26)13-5-6-13)34(31,32)17-7-4-12(22)8-15(17)21(23,24)25/h4,7-8,13-14,16H,5-6,9-10H2,1-3H3/t14-,16+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87142913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).