ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride

C12H22ClNO3 — CID 141086335

IUPACethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride
SMILESCCOC/C(C(=O)OCC)=C1\CCCNC1.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-3-15-9-11(12(14)16-4-2)10-6-5-7-13-8-10;/h13H,3-9H2,1-2H3;1H/b11-10-;
InChIKeyXPCQNRSMRQACBT-GMFCBQQYSA-N
MW263.76 g/mol
LogP1.69
Rot. Bonds5

About ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride

ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride (PubChem CID 141086335) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride
PubChem CID141086335
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Nameethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride
SMILESCCOC/C(C(=O)OCC)=C1\CCCNC1.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-3-15-9-11(12(14)16-4-2)10-6-5-7-13-8-10;/h13H,3-9H2,1-2H3;1H/b11-10-;
InChIKeyXPCQNRSMRQACBT-GMFCBQQYSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 51.69
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 ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride?
The IUPAC name of ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride (CID 141086335) is ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride.
What is the SMILES notation for ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride?
The canonical SMILES for ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride is CCOC/C(C(=O)OCC)=C1\CCCNC1.Cl.
What is the InChIKey of ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride?
The InChIKey is XPCQNRSMRQACBT-GMFCBQQYSA-N. The full InChI is InChI=1S/C12H21NO3.ClH/c1-3-15-9-11(12(14)16-4-2)10-6-5-7-13-8-10;/h13H,3-9H2,1-2H3;1H/b11-10-;.
What are the key properties of ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride?
ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride has a molecular weight of 263.76 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-ethoxy-2-piperidin-3-ylidenepropanoate;hydrochloride is sourced from PubChem (CID 141086335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).