3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid

C₁₆H₁₉NO₂ — CID 170551861

About 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid

3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid (PubChem CID 170551861) has the molecular formula C₁₆H₁₉NO₂ and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
• PubChem CID: 170551861
• Molecular Formula: C₁₆H₁₉NO₂
• Molecular Weight: 257.33 g/mol
• Exact Mass: 257.14
• IUPAC Name: 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C16H19NO2/c1-2-5-14(12-16(18)19)13-6-8-15(9-7-13)17-10-3-4-11-17/h6-9,14H,3-4,10-12H2,1H3,(H,18,19)
• InChIKey: KWBLHEXHEVLKFG-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.33
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?

The IUPAC name of 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid (CID 170551861) is 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid.

What is the SMILES notation for 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?

The canonical SMILES for 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(N2CCCC2)cc1.

What is the InChIKey of 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?

The InChIKey is KWBLHEXHEVLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-5-14(12-16(18)19)13-6-8-15(9-7-13)17-10-3-4-11-17/h6-9,14H,3-4,10-12H2,1H3,(H,18,19).

What are the key properties of 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?

3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid is sourced from PubChem (CID 170551861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170551861 — identifiers, structure, computed properties (public domain)

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