tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate

C11H18N3O3+ — CID 10808948

IUPACtert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate
SMILESCN(C(=O)C(=O)OC(C)(C)C)n1cc[n+](C)c1
InChIInChI=1S/C11H18N3O3/c1-11(2,3)17-10(16)9(15)13(5)14-7-6-12(4)8-14/h6-8H,1-5H3/q+1
InChIKeySSVLGOZTHBTBAB-UHFFFAOYSA-N
MW240.28 g/mol
LogP-0.25
Rot. Bonds1

About tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate

tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate (PubChem CID 10808948) has the molecular formula C11H18N3O3+ and a molecular weight of 240.28 g/mol. Its IUPAC name is tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate
PubChem CID10808948
Molecular FormulaC11H18N3O3+
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Nametert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate
SMILESCN(C(=O)C(=O)OC(C)(C)C)n1cc[n+](C)c1
InChIInChI=1S/C11H18N3O3/c1-11(2,3)17-10(16)9(15)13(5)14-7-6-12(4)8-14/h6-8H,1-5H3/q+1
InChIKeySSVLGOZTHBTBAB-UHFFFAOYSA-N
XLogP-0.25
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate (CID 10808948) is tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate is CN(C(=O)C(=O)OC(C)(C)C)n1cc[n+](C)c1.
What is the InChIKey of tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate?
The InChIKey is SSVLGOZTHBTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O3/c1-11(2,3)17-10(16)9(15)13(5)14-7-6-12(4)8-14/h6-8H,1-5H3/q+1.
What are the key properties of tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate?
tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate has a molecular weight of 240.28 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-(3-methylimidazol-3-ium-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 10808948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).