4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid

C21H22FNO3 — CID 56907901

IUPAC4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2cccc(F)c2)CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3/c22-18-9-4-10-19(16-18)26-21(20(24)25)11-14-23(15-12-21)13-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,24,25)/b8-5+
InChIKeyIRSXQAUDMIVBIA-VMPITWQZSA-N
MW355.41 g/mol
LogP3.84
Rot. Bonds6

About 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid

4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid (PubChem CID 56907901) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
PubChem CID56907901
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2cccc(F)c2)CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3/c22-18-9-4-10-19(16-18)26-21(20(24)25)11-14-23(15-12-21)13-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,24,25)/b8-5+
InChIKeyIRSXQAUDMIVBIA-VMPITWQZSA-N
XLogP3.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 70738535
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
4-(3-fluorophenoxy)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 56891308
[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56912254
3-fluoro-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzamide
CID 112994563
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 76951361
1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 2838695
2-(3-fluorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]acetamide
CID 112994572
4-(3-fluorophenoxy)-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 56885496
5-fluoro-N-(4-fluorophenyl)-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23876609

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid (CID 56907901) is 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid is O=C(O)C1(Oc2cccc(F)c2)CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The InChIKey is IRSXQAUDMIVBIA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-18-9-4-10-19(16-18)26-21(20(24)25)11-14-23(15-12-21)13-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,24,25)/b8-5+.
What are the key properties of 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56907901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).