methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate

C8H17N2O2+ — CID 54583486

IUPACmethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
SMILESCOC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C8H17N2O2/c1-10(2)6-4-9(5-7-10)8(11)12-3/h4-7H2,1-3H3/q+1
InChIKeyWFGAPWNARJCCKM-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.14
Rot. Bonds

About methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate

methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate (PubChem CID 54583486) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
PubChem CID54583486
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Namemethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
SMILESCOC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C8H17N2O2/c1-10(2)6-4-9(5-7-10)8(11)12-3/h4-7H2,1-3H3/q+1
InChIKeyWFGAPWNARJCCKM-UHFFFAOYSA-N
XLogP0.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,4-Piperazinedicarboxylic acid, diethyl ester
CID 79615
1-Piperazinecarboxylic acid, 4-methyl-, 2-(diethylamino)ethyl ester
CID 199462
Methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
CID 54583485
1-Piperazinecarboxylic acid, 4-methyl-, ethyl ester, hydrochloride
CID 68285
Ethyl 4-butylpiperazine-1-carboxylate
CID 116092
1-Piperazinecarboxylic acid, 4-ethyl-, ethyl ester, hydrochloride
CID 116093
1-Piperazinecarboxylic acid, 4-propyl-, ethyl ester, hydrochloride
CID 116098
2-Methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
CID 54584457
Dimethyl 2,5-dimethylpiperazine-1,4-dicarboxylate
CID 2933274
Ethyl 4-methylpiperazine-1-carboxylate
CID 68286
1-Piperazinecarboxylic acid, 4-(2-(diethylamino)ethyl)-, methyl ester, hydrochloride
CID 212380
1-Piperazinecarboxylic acid, 4-(2-(diethylamino)ethyl)-, ethyl ester, hydrochloride
CID 212382

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The IUPAC name of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate (CID 54583486) is methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate is COC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The InChIKey is WFGAPWNARJCCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2/c1-10(2)6-4-9(5-7-10)8(11)12-3/h4-7H2,1-3H3/q+1.
What are the key properties of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate?
methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate has a molecular weight of 173.24 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 54583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).