tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C24H27F2IN2O4 — CID 58145869

About tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 58145869) has the molecular formula C24H27F2IN2O4 and a molecular weight of 572.39 g/mol. Its IUPAC name is tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58145869
• Molecular Formula: C24H27F2IN2O4
• Molecular Weight: 572.39 g/mol
• Exact Mass: 572.10
• IUPAC Name: tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)C1
• InChI: InChI=1S/C24H27F2IN2O4/c1-24(2,3)33-23(31)29-7-6-14(12-29)13-32-20-10-17(25)9-16(21(20)22(28)30)8-15-4-5-18(27)11-19(15)26/h4-5,9-11,14H,6-8,12-13H2,1-3H3,(H2,28,30)
• InChIKey: VRPKOTBYBXHIEK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.39
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 58145869) is tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)C1.

What is the InChIKey of tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VRPKOTBYBXHIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2IN2O4/c1-24(2,3)33-23(31)29-7-6-14(12-29)13-32-20-10-17(25)9-16(21(20)22(28)30)8-15-4-5-18(27)11-19(15)26/h4-5,9-11,14H,6-8,12-13H2,1-3H3,(H2,28,30).

What are the key properties of tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 572.39 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58145869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).