tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate

C10H17N2O3+ — CID 174821083

IUPACtert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
SMILESCC1=NC(=O)C[N+]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17N2O3/c1-7-11-8(13)6-12(7,5)9(14)15-10(2,3)4/h6H2,1-5H3/q+1
InChIKeyKOIUPQYAQOTMNS-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.33
Rot. Bonds

About tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate

tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate (PubChem CID 174821083) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
PubChem CID174821083
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Nametert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
SMILESCC1=NC(=O)C[N+]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17N2O3/c1-7-11-8(13)6-12(7,5)9(14)15-10(2,3)4/h6H2,1-5H3/q+1
InChIKeyKOIUPQYAQOTMNS-UHFFFAOYSA-N
XLogP1.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The IUPAC name of tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate (CID 174821083) is tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The canonical SMILES for tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate is CC1=NC(=O)C[N+]1(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The InChIKey is KOIUPQYAQOTMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3/c1-7-11-8(13)6-12(7,5)9(14)15-10(2,3)4/h6H2,1-5H3/q+1.
What are the key properties of tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate is sourced from PubChem (CID 174821083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).