methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride

C13H27ClN2O2 — CID 120844726

IUPACmethyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCN1[C@H](C)CNC[C@@H]1C.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10-8-14-9-11(2)15(10)7-6-13(3,4)12(16)17-5;/h10-11,14H,6-9H2,1-5H3;1H/t10-,11+;
InChIKeyBPXHWWILLAGUOP-NJJJQDLFSA-N
MW278.82 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride

methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride (PubChem CID 120844726) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride
PubChem CID120844726
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Namemethyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCN1[C@H](C)CNC[C@@H]1C.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10-8-14-9-11(2)15(10)7-6-13(3,4)12(16)17-5;/h10-11,14H,6-9H2,1-5H3;1H/t10-,11+;
InChIKeyBPXHWWILLAGUOP-NJJJQDLFSA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride with MolForge

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Related Compounds

methyl 2,2-dimethyl-4-(2-methylpiperazin-1-yl)butanoate;hydrochloride
CID 120837084
4-(2,6-dimethylpiperazin-1-yl)-2-methylbutan-2-ol
CID 79355088
methyl 4-(2,3-dimethylpiperazin-1-yl)-2,2-dimethylbutanoate
CID 120843271
methyl 4-(4-aminopiperidin-1-yl)-2,2-dimethylbutanoate;hydrochloride
CID 120834476
(2S,6R)-2,6-dimethyl-1-propylpiperazine;hydrochloride
CID 130710519
methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride
CID 120961810
methyl 3-[azetidin-3-yl(methyl)amino]-2,2-dimethylpropanoate
CID 79619984
methyl 2,2-dimethyl-4-[3-(methylamino)piperidin-1-yl]butanoate;hydrochloride
CID 120837971
methyl 2,2-dimethyl-4-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoate;hydrochloride
CID 120843527
methyl 3-(2,5-dimethylpiperazin-1-yl)-2,2-dimethylpropanoate
CID 79619817
1-(2-tert-butylsulfonylethyl)-2,6-dimethylpiperazine
CID 103815489
(2S,6R)-1-butyl-2,6-dimethylpiperazine;hydrochloride
CID 130616499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride?
The IUPAC name of methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride (CID 120844726) is methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride?
The canonical SMILES for methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride is COC(=O)C(C)(C)CCN1[C@H](C)CNC[C@@H]1C.Cl.
What is the InChIKey of methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride?
The InChIKey is BPXHWWILLAGUOP-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H26N2O2.ClH/c1-10-8-14-9-11(2)15(10)7-6-13(3,4)12(16)17-5;/h10-11,14H,6-9H2,1-5H3;1H/t10-,11+;.
What are the key properties of methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride?
methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride has a molecular weight of 278.82 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 120844726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).