3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid

C15H17FN2O2 — CID 63674267

IUPAC3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid
SMILESN#Cc1cc(F)ccc1N1CCCCC1CCC(=O)O
InChIInChI=1S/C15H17FN2O2/c16-12-4-6-14(11(9-12)10-17)18-8-2-1-3-13(18)5-7-15(19)20/h4,6,9,13H,1-3,5,7-8H2,(H,19,20)
InChIKeyXWZMBXMMVLEQRF-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.92
Rot. Bonds4

About 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid

3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid (PubChem CID 63674267) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid
PubChem CID63674267
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid
SMILESN#Cc1cc(F)ccc1N1CCCCC1CCC(=O)O
InChIInChI=1S/C15H17FN2O2/c16-12-4-6-14(11(9-12)10-17)18-8-2-1-3-13(18)5-7-15(19)20/h4,6,9,13H,1-3,5,7-8H2,(H,19,20)
InChIKeyXWZMBXMMVLEQRF-UHFFFAOYSA-N
XLogP2.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479
3-[1-(4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 117028139
3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
CID 114880128
3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
CID 81050038
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
3-[1-(4-carbamoylphenyl)piperidin-2-yl]propanoic acid
CID 62216139
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
3-[1-(2-carbamoyl-5-chlorophenyl)piperidin-2-yl]propanoic acid
CID 63081734

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid (CID 63674267) is 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid is N#Cc1cc(F)ccc1N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid?
The InChIKey is XWZMBXMMVLEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-12-4-6-14(11(9-12)10-17)18-8-2-1-3-13(18)5-7-15(19)20/h4,6,9,13H,1-3,5,7-8H2,(H,19,20).
What are the key properties of 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid?
3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid has a molecular weight of 276.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 63674267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).