1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide

C11H17BrN2O4 — CID 87076327

IUPAC1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
SMILESCCOC(=O)[C@@](C)(C(=O)OC)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H17N2O4.BrH/c1-5-17-10(15)11(2,9(14)16-4)13-7-6-12(3)8-13;/h6-8H,5H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyQCSNNAUSTZGGDF-RFVHGSKJSA-M
MW321.17 g/mol
LogP-3.23
Rot. Bonds4

About 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide

1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide (PubChem CID 87076327) has the molecular formula C11H17BrN2O4 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
PubChem CID87076327
Molecular FormulaC11H17BrN2O4
Molecular Weight321.17 g/mol
Exact Mass320.04
IUPAC Name1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
SMILESCCOC(=O)[C@@](C)(C(=O)OC)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H17N2O4.BrH/c1-5-17-10(15)11(2,9(14)16-4)13-7-6-12(3)8-13;/h6-8H,5H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyQCSNNAUSTZGGDF-RFVHGSKJSA-M
XLogP-3.23
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 5-3.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076146
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2-methyl-2-pyrazol-1-ylpropanedioate
CID 126673792
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
CID 14005041
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
CID 154668909
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The IUPAC name of 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide (CID 87076327) is 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The canonical SMILES for 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide is CCOC(=O)[C@@](C)(C(=O)OC)n1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
The InChIKey is QCSNNAUSTZGGDF-RFVHGSKJSA-M. The full InChI is InChI=1S/C11H17N2O4.BrH/c1-5-17-10(15)11(2,9(14)16-4)13-7-6-12(3)8-13;/h6-8H,5H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1.
What are the key properties of 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide?
1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide has a molecular weight of 321.17 g/mol, XLogP of -3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide is sourced from PubChem (CID 87076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).