4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid

C17H21NO3 — CID 22240872

IUPAC4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C=C/C(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H21NO3/c1-2-6-15(19)18-11-9-17(10-12-18,16(20)21)13-14-7-4-3-5-8-14/h2-8H,9-13H2,1H3,(H,20,21)/b6-2+
InChIKeyJQMJFHODYQFVFB-QHHAFSJGSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds4

About 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid

4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 22240872) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
PubChem CID22240872
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
SMILESC/C=C/C(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H21NO3/c1-2-6-15(19)18-11-9-17(10-12-18,16(20)21)13-14-7-4-3-5-8-14/h2-8H,9-13H2,1H3,(H,20,21)/b6-2+
InChIKeyJQMJFHODYQFVFB-QHHAFSJGSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(E)-but-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid (CID 22240872) is 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid is C/C=C/C(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is JQMJFHODYQFVFB-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-6-15(19)18-11-9-17(10-12-18,16(20)21)13-14-7-4-3-5-8-14/h2-8H,9-13H2,1H3,(H,20,21)/b6-2+.
What are the key properties of 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid?
4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22240872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).