[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

C23H33BN4O5 — CID 71236180

About [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 71236180) has the molecular formula C23H33BN4O5 and a molecular weight of 456.35 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• PubChem CID: 71236180
• Molecular Formula: C23H33BN4O5
• Molecular Weight: 456.35 g/mol
• Exact Mass: 456.25
• IUPAC Name: [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
• SMILES: CC(C)C(NC(=O)O)C(=O)N1CCCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
• InChI: InChI=1S/C23H33BN4O5/c1-13(2)18(27-21(30)31)20(29)28-11-7-8-17(28)19-25-15-10-9-14(12-16(15)26-19)24-32-22(3,4)23(5,6)33-24/h9-10,12-13,17-18,27H,7-8,11H2,1-6H3,(H,25,26)(H,30,31)
• InChIKey: XFQPCLRZTBGHME-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.35
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The IUPAC name of [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (CID 71236180) is [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1CCCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.

What is the InChIKey of [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

The InChIKey is XFQPCLRZTBGHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BN4O5/c1-13(2)18(27-21(30)31)20(29)28-11-7-8-17(28)19-25-15-10-9-14(12-16(15)26-19)24-32-22(3,4)23(5,6)33-24/h9-10,12-13,17-18,27H,7-8,11H2,1-6H3,(H,25,26)(H,30,31).

What are the key properties of [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?

[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 456.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 71236180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).