1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

C16H19FN2O2 — CID 63289555

IUPAC1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C16H19FN2O2/c1-2-16(15(20)21)5-7-19(8-6-16)11-12-3-4-14(17)9-13(12)10-18/h3-4,9H,2,5-8,11H2,1H3,(H,20,21)
InChIKeyOZVPUNFFHJLLDM-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.77
Rot. Bonds4

About 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63289555) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63289555
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C16H19FN2O2/c1-2-16(15(20)21)5-7-19(8-6-16)11-12-3-4-14(17)9-13(12)10-18/h3-4,9H,2,5-8,11H2,1H3,(H,20,21)
InChIKeyOZVPUNFFHJLLDM-UHFFFAOYSA-N
XLogP2.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 63289555) is 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2ccc(F)cc2C#N)CC1.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is OZVPUNFFHJLLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-16(15(20)21)5-7-19(8-6-16)11-12-3-4-14(17)9-13(12)10-18/h3-4,9H,2,5-8,11H2,1H3,(H,20,21).
What are the key properties of 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63289555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).