ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate

C16H22N2O5 — CID 18125623

IUPACethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCNC(=O)C2)cc1
InChIInChI=1S/C16H22N2O5/c1-2-22-16(21)12-3-5-14(6-4-12)23-11-13(19)9-18-8-7-17-15(20)10-18/h3-6,13,19H,2,7-11H2,1H3,(H,17,20)
InChIKeyQMMRGJAZJJRJGC-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.03
Rot. Bonds7

About ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate

ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate (PubChem CID 18125623) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
PubChem CID18125623
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCNC(=O)C2)cc1
InChIInChI=1S/C16H22N2O5/c1-2-22-16(21)12-3-5-14(6-4-12)23-11-13(19)9-18-8-7-17-15(20)10-18/h3-6,13,19H,2,7-11H2,1H3,(H,17,20)
InChIKeyQMMRGJAZJJRJGC-UHFFFAOYSA-N
XLogP0.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 51640549
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
CID 45179310
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-2-one
CID 78782890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate (CID 18125623) is ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN2CCNC(=O)C2)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate?
The InChIKey is QMMRGJAZJJRJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-2-22-16(21)12-3-5-14(6-4-12)23-11-13(19)9-18-8-7-17-15(20)10-18/h3-6,13,19H,2,7-11H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate?
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate has a molecular weight of 322.36 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate is sourced from PubChem (CID 18125623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).