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

C16H19NO2 — CID 170551861

IUPAC3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=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)
InChIKeyKWBLHEXHEVLKFG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.87
Rot. Bonds4

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 Name3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
PubChem CID170551861
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(4-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=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)
InChIKeyKWBLHEXHEVLKFG-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).