tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate

C25H35BN4O4 — CID 178042937

About tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 178042937) has the molecular formula C25H35BN4O4 and a molecular weight of 466.39 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178042937
• Molecular Formula: C25H35BN4O4
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.28
• IUPAC Name: tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#N)(Cn2nc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)CC1
• InChI: InChI=1S/C25H35BN4O4/c1-22(2,3)32-21(31)29-14-12-25(16-27,13-15-29)17-30-19-11-9-8-10-18(19)20(28-30)26-33-23(4,5)24(6,7)34-26/h8-11H,12-15,17H2,1-7H3
• InChIKey: APJWWWSQQBVWCH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 89.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
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 tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate (CID 178042937) is tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(Cn2nc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)CC1.

What is the InChIKey of tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is APJWWWSQQBVWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN4O4/c1-22(2,3)32-21(31)29-14-12-25(16-27,13-15-29)17-30-19-11-9-8-10-18(19)20(28-30)26-33-23(4,5)24(6,7)34-26/h8-11H,12-15,17H2,1-7H3.

What are the key properties of tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 466.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178042937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).