methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate

C14H28N2O2 — CID 79621520

IUPACmethyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-13(2,3)16-9-7-15(8-10-16)11-14(4,5)12(17)18-6/h7-11H2,1-6H3
InChIKeyLMDXGZVXHKJXDF-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.60
Rot. Bonds3

About methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate

methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate (PubChem CID 79621520) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
PubChem CID79621520
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2/c1-13(2,3)16-9-7-15(8-10-16)11-14(4,5)12(17)18-6/h7-11H2,1-6H3
InChIKeyLMDXGZVXHKJXDF-UHFFFAOYSA-N
XLogP1.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate (CID 79621520) is methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate?
The InChIKey is LMDXGZVXHKJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-13(2,3)16-9-7-15(8-10-16)11-14(4,5)12(17)18-6/h7-11H2,1-6H3.
What are the key properties of methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate?
methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate has a molecular weight of 256.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79621520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).