methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate

C13H26N2O3 — CID 104645125

IUPACmethyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate
SMILESCCC1CN(CC(C)(O)C(=O)OC)C(CC)CN1
InChIInChI=1S/C13H26N2O3/c1-5-10-8-15(11(6-2)7-14-10)9-13(3,17)12(16)18-4/h10-11,14,17H,5-9H2,1-4H3
InChIKeyWHIBXBXEQXWWQC-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.37
Rot. Bonds5

About methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate

methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate (PubChem CID 104645125) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate
PubChem CID104645125
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate
SMILESCCC1CN(CC(C)(O)C(=O)OC)C(CC)CN1
InChIInChI=1S/C13H26N2O3/c1-5-10-8-15(11(6-2)7-14-10)9-13(3,17)12(16)18-4/h10-11,14,17H,5-9H2,1-4H3
InChIKeyWHIBXBXEQXWWQC-UHFFFAOYSA-N
XLogP0.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate (CID 104645125) is methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate is CCC1CN(CC(C)(O)C(=O)OC)C(CC)CN1.
What is the InChIKey of methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate?
The InChIKey is WHIBXBXEQXWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-10-8-15(11(6-2)7-14-10)9-13(3,17)12(16)18-4/h10-11,14,17H,5-9H2,1-4H3.
What are the key properties of methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate?
methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate has a molecular weight of 258.36 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-diethylpiperazin-1-yl)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104645125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).