methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate

C13H26N2O2 — CID 79414279

IUPACmethyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N2O2/c1-10(12(16)17-6)11(2)15-8-7-14(5)13(3,4)9-15/h10-11H,7-9H2,1-6H3
InChIKeyXCXSORNROZXRTH-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate

methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate (PubChem CID 79414279) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate
PubChem CID79414279
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N2O2/c1-10(12(16)17-6)11(2)15-8-7-14(5)13(3,4)9-15/h10-11H,7-9H2,1-6H3
InChIKeyXCXSORNROZXRTH-UHFFFAOYSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The IUPAC name of methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate (CID 79414279) is methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate is COC(=O)C(C)C(C)N1CCN(C)C(C)(C)C1.
What is the InChIKey of methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate?
The InChIKey is XCXSORNROZXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(12(16)17-6)11(2)15-8-7-14(5)13(3,4)9-15/h10-11H,7-9H2,1-6H3.
What are the key properties of methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate?
methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate has a molecular weight of 242.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate is sourced from PubChem (CID 79414279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).