ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride

C19H26ClNO4 — CID 140528482

IUPACethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(O)cc2)CC1.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-2-24-19(23)16-9-12-20(13-10-16)14-11-18(22)8-5-15-3-6-17(21)7-4-15;/h3-8,16,21H,2,9-14H2,1H3;1H/b8-5+;
InChIKeyTUVYRZZUUDWCSJ-HAAWTFQLSA-N
MW367.87 g/mol
LogP3.06
Rot. Bonds7

About ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 140528482) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride
PubChem CID140528482
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Nameethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(O)cc2)CC1.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-2-24-19(23)16-9-12-20(13-10-16)14-11-18(22)8-5-15-3-6-17(21)7-4-15;/h3-8,16,21H,2,9-14H2,1H3;1H/b8-5+;
InChIKeyTUVYRZZUUDWCSJ-HAAWTFQLSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride
CID 69247827
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510
ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
CID 51355643
(E)-1-(4-hydroxyphenyl)-5-morpholin-4-ylpent-1-en-3-one
CID 12842145
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate
CID 69247904
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
CID 782562
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
CID 90483657

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride (CID 140528482) is ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(O)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is TUVYRZZUUDWCSJ-HAAWTFQLSA-N. The full InChI is InChI=1S/C19H25NO4.ClH/c1-2-24-19(23)16-9-12-20(13-10-16)14-11-18(22)8-5-15-3-6-17(21)7-4-15;/h3-8,16,21H,2,9-14H2,1H3;1H/b8-5+;.
What are the key properties of ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 367.87 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 140528482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).