pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C21H22N2O3 — CID 43009269

IUPACpyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OCc1ccccn1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22N2O3/c24-20(10-9-17-6-2-1-3-7-17)23-14-11-18(12-15-23)21(25)26-16-19-8-4-5-13-22-19/h1-10,13,18H,11-12,14-16H2/b10-9+
InChIKeyYIGNKHIIFAGXEE-MDZDMXLPSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds5

About pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 43009269) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID43009269
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namepyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OCc1ccccn1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22N2O3/c24-20(10-9-17-6-2-1-3-7-17)23-14-11-18(12-15-23)21(25)26-16-19-8-4-5-13-22-19/h1-10,13,18H,11-12,14-16H2/b10-9+
InChIKeyYIGNKHIIFAGXEE-MDZDMXLPSA-N
XLogP3.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 43009269) is pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is O=C(OCc1ccccn1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is YIGNKHIIFAGXEE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(10-9-17-6-2-1-3-7-17)23-14-11-18(12-15-23)21(25)26-16-19-8-4-5-13-22-19/h1-10,13,18H,11-12,14-16H2/b10-9+.
What are the key properties of pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43009269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).