Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate

C₁₇H₂₁BrN₂O₂ — CID 176816721

About Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate

Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate (PubChem CID 176816721) has the molecular formula C₁₇H₂₁BrN₂O₂ and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
• PubChem CID: 176816721
• Molecular Formula: C₁₇H₂₁BrN₂O₂
• Molecular Weight: 365.27 g/mol
• Exact Mass: 364.08
• IUPAC Name: tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(Br)cn2)CC1
• InChI: InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-6-15-7-5-14(18)12-19-15/h5,7,12-13H,8-11H2,1-3H3
• InChIKey: YHIZGXAXFJLPEN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.27
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate (CID 176816721) is tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2ccc(Br)cn2)CC1.

What is the InChIKey of Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?

The InChIKey is YHIZGXAXFJLPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)4-6-15-7-5-14(18)12-19-15/h5,7,12-13H,8-11H2,1-3H3.

What are the key properties of Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate?

Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 176816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176816721 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.