benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

C25H42BN3O7S — CID 175045706

About benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (PubChem CID 175045706) has the molecular formula C25H42BN3O7S and a molecular weight of 539.50 g/mol. Its IUPAC name is benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
• PubChem CID: 175045706
• Molecular Formula: C25H42BN3O7S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.28
• IUPAC Name: benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
• SMILES: CC(C)(O)CNS(=O)(=O)N1CC(CCCB2OC(C)(C)C(C)(C)O2)C(N)(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C25H42BN3O7S/c1-22(2,31)17-28-37(32,33)29-15-20(13-10-14-26-35-23(3,4)24(5,6)36-26)25(27,18-29)21(30)34-16-19-11-8-7-9-12-19/h7-9,11-12,20,28,31H,10,13-18,27H2,1-6H3
• InChIKey: SUIGVOKMTKXQRN-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?

The IUPAC name of benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (CID 175045706) is benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?

The canonical SMILES for benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is CC(C)(O)CNS(=O)(=O)N1CC(CCCB2OC(C)(C)C(C)(C)O2)C(N)(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?

The InChIKey is SUIGVOKMTKXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BN3O7S/c1-22(2,31)17-28-37(32,33)29-15-20(13-10-14-26-35-23(3,4)24(5,6)36-26)25(27,18-29)21(30)34-16-19-11-8-7-9-12-19/h7-9,11-12,20,28,31H,10,13-18,27H2,1-6H3.

What are the key properties of benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?

benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate has a molecular weight of 539.50 g/mol, XLogP of 1.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 175045706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).