ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate

C12H24N2O2 — CID 63610423

IUPACethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
SMILESCCOC(=O)C(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C12H24N2O2/c1-6-16-11(15)10(2)14-8-7-13(5)12(3,4)9-14/h10H,6-9H2,1-5H3
InChIKeyQTOJNHULEUPRNJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.96
Rot. Bonds3

About ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate

ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate (PubChem CID 63610423) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
PubChem CID63610423
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
SMILESCCOC(=O)C(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C12H24N2O2/c1-6-16-11(15)10(2)14-8-7-13(5)12(3,4)9-14/h10H,6-9H2,1-5H3
InChIKeyQTOJNHULEUPRNJ-UHFFFAOYSA-N
XLogP0.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 79414279
ethyl 2-amino-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 55215441
1-(4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634280
ethyl 2-piperidin-1-ylpropanoate;methanamine
CID 143433031
ethyl 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propanoate;hydrobromide
CID 160558993
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 63897382
ethyl 2-(3-aminoazetidin-1-yl)propanoate
CID 65249905
ethyl 2-(4-cyclopentylpiperazin-1-yl)propanoate
CID 55063212
ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
CID 20833930
2-amino-1-(3,3,4-trimethylpiperazin-1-yl)pentan-1-one
CID 63634228
N-ethyl-4-(3,3,4-trimethylpiperazin-1-yl)pentan-1-amine
CID 63620156
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate?
The IUPAC name of ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate (CID 63610423) is ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate is CCOC(=O)C(C)N1CCN(C)C(C)(C)C1.
What is the InChIKey of ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate?
The InChIKey is QTOJNHULEUPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-6-16-11(15)10(2)14-8-7-13(5)12(3,4)9-14/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate?
ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate has a molecular weight of 228.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate is sourced from PubChem (CID 63610423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).