3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid

C15H17FN2O2 — CID 67111166

IUPAC3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid
SMILESN#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1
InChIInChI=1S/C15H17FN2O2/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15/h1,3,9,18H,2,4-8H2,(H,19,20)
InChIKeyUDZHUWICYLJOJC-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.99
Rot. Bonds4

About 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid

3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid (PubChem CID 67111166) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid
PubChem CID67111166
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid
SMILESN#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1
InChIInChI=1S/C15H17FN2O2/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15/h1,3,9,18H,2,4-8H2,(H,19,20)
InChIKeyUDZHUWICYLJOJC-UHFFFAOYSA-N
XLogP1.99
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid (CID 67111166) is 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid is N#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1.
What is the InChIKey of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid?
The InChIKey is UDZHUWICYLJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15/h1,3,9,18H,2,4-8H2,(H,19,20).
What are the key properties of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid?
3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid has a molecular weight of 276.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 67111166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).