tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate

C25H34FN3O5S — CID 91169266

About tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate

tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 91169266) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
• PubChem CID: 91169266
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
• SMILES: CC(C)CC1(C(=O)N(C#N)C2CC2)CC(S(C)(=O)=O)C(c2ccc(F)cc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34FN3O5S/c1-16(2)13-25(22(30)28(15-27)19-11-12-19)14-20(35(6,32)33)21(17-7-9-18(26)10-8-17)29(25)23(31)34-24(3,4)5/h7-10,16,19-21H,11-14H2,1-6H3
• InChIKey: HSZHLEBRSXWOAO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 107.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.18
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 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate (CID 91169266) is tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate is CC(C)CC1(C(=O)N(C#N)C2CC2)CC(S(C)(=O)=O)C(c2ccc(F)cc2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?

The InChIKey is HSZHLEBRSXWOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-16(2)13-25(22(30)28(15-27)19-11-12-19)14-20(35(6,32)33)21(17-7-9-18(26)10-8-17)29(25)23(31)34-24(3,4)5/h7-10,16,19-21H,11-14H2,1-6H3.

What are the key properties of tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate?

tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91169266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).