ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride

C18H23ClN2O4 — CID 174537113

IUPACethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCN1C1CC(=O)C=C1c1ccc(O)cc1.Cl
InChIInChI=1S/C18H22N2O4.ClH/c1-2-24-18(23)17-11-19-7-8-20(17)16-10-14(22)9-15(16)12-3-5-13(21)6-4-12;/h3-6,9,16-17,19,21H,2,7-8,10-11H2,1H3;1H
InChIKeyLBBORDCGLUIZAT-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.38
Rot. Bonds4

About ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride

ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride (PubChem CID 174537113) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride
PubChem CID174537113
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Nameethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCN1C1CC(=O)C=C1c1ccc(O)cc1.Cl
InChIInChI=1S/C18H22N2O4.ClH/c1-2-24-18(23)17-11-19-7-8-20(17)16-10-14(22)9-15(16)12-3-5-13(21)6-4-12;/h3-6,9,16-17,19,21H,2,7-8,10-11H2,1H3;1H
InChIKeyLBBORDCGLUIZAT-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride (CID 174537113) is ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride is CCOC(=O)C1CNCCN1C1CC(=O)C=C1c1ccc(O)cc1.Cl.
What is the InChIKey of ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride?
The InChIKey is LBBORDCGLUIZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.ClH/c1-2-24-18(23)17-11-19-7-8-20(17)16-10-14(22)9-15(16)12-3-5-13(21)6-4-12;/h3-6,9,16-17,19,21H,2,7-8,10-11H2,1H3;1H.
What are the key properties of ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride?
ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-hydroxyphenyl)-4-oxocyclopent-2-en-1-yl]piperazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 174537113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).