methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate

C11H16N3O5+ — CID 62955558

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C11H16N3O5/c1-12-4-5-13(8-12)11(17)14(6-9(15)18-2)7-10(16)19-3/h4-5,8H,6-7H2,1-3H3/q+1
InChIKeyYUQZHRLVWCBFFN-UHFFFAOYSA-N
MW270.26 g/mol
LogP-1.07
Rot. Bonds4

About methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate (PubChem CID 62955558) has the molecular formula C11H16N3O5+ and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
PubChem CID62955558
Molecular FormulaC11H16N3O5+
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C11H16N3O5/c1-12-4-5-13(8-12)11(17)14(6-9(15)18-2)7-10(16)19-3/h4-5,8H,6-7H2,1-3H3/q+1
InChIKeyYUQZHRLVWCBFFN-UHFFFAOYSA-N
XLogP-1.07
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
CID 82960510
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 61417653
methyl 2-[azepane-1-carbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79152220
3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide
CID 171379262
[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
CID 169233826
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463
N,3-dimethyl-N-(oxolan-3-yl)imidazol-3-ium-1-carboxamide iodide
CID 82748424
butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
CID 169233820
methyl 2-[benzyl(imidazole-1-carbonyl)amino]acetate
CID 81257262
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
CID 155280782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate (CID 62955558) is methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)n1cc[n+](C)c1.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate?
The InChIKey is YUQZHRLVWCBFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3O5/c1-12-4-5-13(8-12)11(17)14(6-9(15)18-2)7-10(16)19-3/h4-5,8H,6-7H2,1-3H3/q+1.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate has a molecular weight of 270.26 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate is sourced from PubChem (CID 62955558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).