ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate

C17H23NO2 — CID 57287544

IUPACethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)=C1CCNCC1C
InChIInChI=1S/C17H23NO2/c1-3-20-17(19)16(11-14-7-5-4-6-8-14)15-9-10-18-12-13(15)2/h4-8,13,18H,3,9-12H2,1-2H3
InChIKeyQAIFPJKDCOBZTA-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate

ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate (PubChem CID 57287544) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate
PubChem CID57287544
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)=C1CCNCC1C
InChIInChI=1S/C17H23NO2/c1-3-20-17(19)16(11-14-7-5-4-6-8-14)15-9-10-18-12-13(15)2/h4-8,13,18H,3,9-12H2,1-2H3
InChIKeyQAIFPJKDCOBZTA-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate (CID 57287544) is ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)=C1CCNCC1C.
What is the InChIKey of ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate?
The InChIKey is QAIFPJKDCOBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-20-17(19)16(11-14-7-5-4-6-8-14)15-9-10-18-12-13(15)2/h4-8,13,18H,3,9-12H2,1-2H3.
What are the key properties of ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate?
ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate has a molecular weight of 273.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylpiperidin-4-ylidene)-3-phenylpropanoate is sourced from PubChem (CID 57287544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).