methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate

C14H28N2O4 — CID 115537138

IUPACmethyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate
SMILESCCOC(CN1CCN(CCC(=O)OC)CC1)OCC
InChIInChI=1S/C14H28N2O4/c1-4-19-14(20-5-2)12-16-10-8-15(9-11-16)7-6-13(17)18-3/h14H,4-12H2,1-3H3
InChIKeyZLJURLBSGSQLTN-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.57
Rot. Bonds9

About methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate

methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate (PubChem CID 115537138) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate
PubChem CID115537138
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate
SMILESCCOC(CN1CCN(CCC(=O)OC)CC1)OCC
InChIInChI=1S/C14H28N2O4/c1-4-19-14(20-5-2)12-16-10-8-15(9-11-16)7-6-13(17)18-3/h14H,4-12H2,1-3H3
InChIKeyZLJURLBSGSQLTN-UHFFFAOYSA-N
XLogP0.57
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
propan-2-yl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 115536096
ethyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]butanoate
CID 115537131
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanoate
CID 106992894
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761
1-(2,2-diethoxyethyl)-4-(2-methylpropyl)piperazine
CID 55248399

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate (CID 115537138) is methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate is CCOC(CN1CCN(CCC(=O)OC)CC1)OCC.
What is the InChIKey of methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate?
The InChIKey is ZLJURLBSGSQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-4-19-14(20-5-2)12-16-10-8-15(9-11-16)7-6-13(17)18-3/h14H,4-12H2,1-3H3.
What are the key properties of methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate?
methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate has a molecular weight of 288.39 g/mol, XLogP of 0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2-diethoxyethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 115537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).