4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid

C22H22FNO4 — CID 90851802

IUPAC4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid
SMILESO=C(C=Cc1ccc(F)cc1)ON1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C22H22FNO4/c23-19-9-6-17(7-10-19)8-11-20(25)28-24-14-12-22(13-15-24,21(26)27)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,26,27)
InChIKeyHMMAIJLLNCMCRY-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.71
Rot. Bonds6

About 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid

4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid (PubChem CID 90851802) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid
PubChem CID90851802
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid
SMILESO=C(C=Cc1ccc(F)cc1)ON1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C22H22FNO4/c23-19-9-6-17(7-10-19)8-11-20(25)28-24-14-12-22(13-15-24,21(26)27)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,26,27)
InChIKeyHMMAIJLLNCMCRY-UHFFFAOYSA-N
XLogP3.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid (CID 90851802) is 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid is O=C(C=Cc1ccc(F)cc1)ON1CCC(Cc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid?
The InChIKey is HMMAIJLLNCMCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c23-19-9-6-17(7-10-19)8-11-20(25)28-24-14-12-22(13-15-24,21(26)27)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,26,27).
What are the key properties of 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid?
4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(4-fluorophenyl)prop-2-enoyloxy]piperidine-4-carboxylic acid is sourced from PubChem (CID 90851802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).