ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride

C9H16ClNO2 — CID 66570678

IUPACethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride
SMILESCCOC(=O)/C=C1\CCCNC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-8-4-3-5-10-7-8;/h6,10H,2-5,7H2,1H3;1H/b8-6+;
InChIKeyGFIJKQHMXNKETO-WVLIHFOGSA-N
MW205.68 g/mol
LogP1.28
Rot. Bonds2

About ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride

ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride (PubChem CID 66570678) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride.

Molecular Properties

Compound Nameethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride
PubChem CID66570678
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nameethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride
SMILESCCOC(=O)/C=C1\CCCNC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-8-4-3-5-10-7-8;/h6,10H,2-5,7H2,1H3;1H/b8-6+;
InChIKeyGFIJKQHMXNKETO-WVLIHFOGSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.28
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 (2E)-2-piperidin-3-ylideneacetate;hydrochloride?
The IUPAC name of ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride (CID 66570678) is ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride.
What is the SMILES notation for ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride?
The canonical SMILES for ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride is CCOC(=O)/C=C1\CCCNC1.Cl.
What is the InChIKey of ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride?
The InChIKey is GFIJKQHMXNKETO-WVLIHFOGSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-8-4-3-5-10-7-8;/h6,10H,2-5,7H2,1H3;1H/b8-6+;.
What are the key properties of ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride?
ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-piperidin-3-ylideneacetate;hydrochloride is sourced from PubChem (CID 66570678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).