tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

C28H37BN2O5 — CID 66875728

About tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 66875728) has the molecular formula C28H37BN2O5 and a molecular weight of 492.43 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
• PubChem CID: 66875728
• Molecular Formula: C28H37BN2O5
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.28
• IUPAC Name: tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)c2)CC1
• InChI: InChI=1S/C28H37BN2O5/c1-26(2,3)34-25(32)31-15-13-20(14-16-31)17-21-9-8-10-23(18-21)33-24-12-11-22(19-30-24)29-35-27(4,5)28(6,7)36-29/h8-12,17-19H,13-16H2,1-7H3
• InChIKey: CLGFRLZMDZEYID-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (CID 66875728) is tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)c2)CC1.

What is the InChIKey of tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?

The InChIKey is CLGFRLZMDZEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BN2O5/c1-26(2,3)34-25(32)31-15-13-20(14-16-31)17-21-9-8-10-23(18-21)33-24-12-11-22(19-30-24)29-35-27(4,5)28(6,7)36-29/h8-12,17-19H,13-16H2,1-7H3.

What are the key properties of tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?

tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 492.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).