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

C19H25Cl2NO3 — CID 69247827

IUPACethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)C=Cc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C19H24ClNO3.ClH/c1-2-24-19(23)16-4-3-12-21(14-16)13-11-18(22)10-7-15-5-8-17(20)9-6-15;/h5-10,16H,2-4,11-14H2,1H3;1H
InChIKeyHLCFTSBUEBSZLO-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.01
Rot. Bonds7

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

ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 69247827) has the molecular formula C19H25Cl2NO3 and a molecular weight of 386.32 g/mol. Its IUPAC name is ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride
PubChem CID69247827
Molecular FormulaC19H25Cl2NO3
Molecular Weight386.32 g/mol
Exact Mass385.12
IUPAC Nameethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)C=Cc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C19H24ClNO3.ClH/c1-2-24-19(23)16-4-3-12-21(14-16)13-11-18(22)10-7-15-5-8-17(20)9-6-15;/h5-10,16H,2-4,11-14H2,1H3;1H
InChIKeyHLCFTSBUEBSZLO-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.01
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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Related Compounds

ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[(E)-5-(4-hydroxyphenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;hydrochloride
CID 140528482
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
CID 51355643
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride (CID 69247827) is ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CCC(=O)C=Cc2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is HLCFTSBUEBSZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3.ClH/c1-2-24-19(23)16-4-3-12-21(14-16)13-11-18(22)10-7-15-5-8-17(20)9-6-15;/h5-10,16H,2-4,11-14H2,1H3;1H.
What are the key properties of ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 386.32 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 69247827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).