ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate

C22H33N3O5 — CID 24534312

IUPACethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-2-29-22(28)18-5-7-20(8-6-18)30-17-19(26)15-23-11-13-24(14-12-23)16-21(27)25-9-3-4-10-25/h5-8,19,26H,2-4,9-17H2,1H3
InChIKeyGLZPISSSRKBCDG-UHFFFAOYSA-N
MW419.52 g/mol
LogP0.84
Rot. Bonds9

About ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate

ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate (PubChem CID 24534312) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
PubChem CID24534312
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nameethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O5/c1-2-29-22(28)18-5-7-20(8-6-18)30-17-19(26)15-23-11-13-24(14-12-23)16-21(27)25-9-3-4-10-25/h5-8,19,26H,2-4,9-17H2,1H3
InChIKeyGLZPISSSRKBCDG-UHFFFAOYSA-N
XLogP0.84
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 34531234
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
ethyl 4-[2-hydroxy-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]propoxy]benzoate
CID 55506636
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate (CID 24534312) is ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is GLZPISSSRKBCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-2-29-22(28)18-5-7-20(8-6-18)30-17-19(26)15-23-11-13-24(14-12-23)16-21(27)25-9-3-4-10-25/h5-8,19,26H,2-4,9-17H2,1H3.
What are the key properties of ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 419.52 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 24534312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).