tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate

C10H17N2O3+ — CID 174821084

IUPACtert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CC(=O)N1C
InChIInChI=1S/C10H17N2O3/c1-7-11(5)8(13)6-12(7)9(14)15-10(2,3)4/h6H2,1-5H3/q+1
InChIKeyYMFCPANZQPRMJP-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.82
Rot. Bonds

About tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate

tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate (PubChem CID 174821084) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
PubChem CID174821084
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Nametert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CC(=O)N1C
InChIInChI=1S/C10H17N2O3/c1-7-11(5)8(13)6-12(7)9(14)15-10(2,3)4/h6H2,1-5H3/q+1
InChIKeyYMFCPANZQPRMJP-UHFFFAOYSA-N
XLogP0.82
TPSA49.62 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 ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
tert-butyl 4-methylpyridin-1-ium-1-carboxylate
CID 151629793
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
tert-butyl 2-[(4R)-1,6,8-trimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 102523398
tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605482
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
CID 130276490
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The IUPAC name of tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate (CID 174821084) is tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate.
What is the SMILES notation for tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The canonical SMILES for tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CC(=O)N1C.
What is the InChIKey of tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
The InChIKey is YMFCPANZQPRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3/c1-7-11(5)8(13)6-12(7)9(14)15-10(2,3)4/h6H2,1-5H3/q+1.
What are the key properties of tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate?
tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-dimethyl-5-oxo-4H-imidazol-3-ium-3-carboxylate is sourced from PubChem (CID 174821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).