1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C28H40BF3N4O5 — CID 142596296

About 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 142596296) has the molecular formula C28H40BF3N4O5 and a molecular weight of 580.46 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• PubChem CID: 142596296
• Molecular Formula: C28H40BF3N4O5
• Molecular Weight: 580.46 g/mol
• Exact Mass: 580.30
• IUPAC Name: 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• SMILES: CC(C#N)C(=O)N1C2CCC1(COC(=O)NC(Cc1ccc(F)cc1)B(O)O)CC2.CC(C)(C)N1CCC(F)(F)C1
• InChI: InChI=1S/C20H25BFN3O5.C8H15F2N/c1-13(11-23)18(26)25-16-6-8-20(25,9-7-16)12-30-19(27)24-17(21(28)29)10-14-2-4-15(22)5-3-14;1-7(2,3)11-5-4-8(9,10)6-11/h2-5,13,16-17,28-29H,6-10,12H2,1H3,(H,24,27);4-6H2,1-3H3
• InChIKey: LMITVYRYILPDJX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 142596296) is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C#N)C(=O)N1C2CCC1(COC(=O)NC(Cc1ccc(F)cc1)B(O)O)CC2.CC(C)(C)N1CCC(F)(F)C1.

What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The InChIKey is LMITVYRYILPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BFN3O5.C8H15F2N/c1-13(11-23)18(26)25-16-6-8-20(25,9-7-16)12-30-19(27)24-17(21(28)29)10-14-2-4-15(22)5-3-14;1-7(2,3)11-5-4-8(9,10)6-11/h2-5,13,16-17,28-29H,6-10,12H2,1H3,(H,24,27);4-6H2,1-3H3.

What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 580.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 142596296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).