tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate

C23H38BN3O6S — CID 71631604

About tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate

tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate (PubChem CID 71631604) has the molecular formula C23H38BN3O6S and a molecular weight of 495.45 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate
• PubChem CID: 71631604
• Molecular Formula: C23H38BN3O6S
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.26
• IUPAC Name: tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C23H38BN3O6S/c1-21(2,3)31-20(28)27-13-9-8-11-18(27)12-10-14-34(29,30)19-25-15-17(16-26-19)24-32-22(4,5)23(6,7)33-24/h15-16,18H,8-14H2,1-7H3
• InChIKey: TWYNMWKSHUEQJF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
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 tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate (CID 71631604) is tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is TWYNMWKSHUEQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BN3O6S/c1-21(2,3)31-20(28)27-13-9-8-11-18(27)12-10-14-34(29,30)19-25-15-17(16-26-19)24-32-22(4,5)23(6,7)33-24/h15-16,18H,8-14H2,1-7H3.

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

tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).