ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate

C10H16N2O4P+ — CID 90887667

IUPACethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
SMILESCCOC(=O)C(P)OC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C10H16N2O4P/c1-3-15-9(14)10(17)16-8(13)6-12-5-4-11(2)7-12/h4-5,7,10H,3,6,17H2,1-2H3/q+1
InChIKeyOSKRWJCUUUGSLC-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.38
Rot. Bonds5

About ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate

ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate (PubChem CID 90887667) has the molecular formula C10H16N2O4P+ and a molecular weight of 259.22 g/mol. Its IUPAC name is ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
PubChem CID90887667
Molecular FormulaC10H16N2O4P+
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
SMILESCCOC(=O)C(P)OC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C10H16N2O4P/c1-3-15-9(14)10(17)16-8(13)6-12-5-4-11(2)7-12/h4-5,7,10H,3,6,17H2,1-2H3/q+1
InChIKeyOSKRWJCUUUGSLC-UHFFFAOYSA-N
XLogP-0.38
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367611
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298679
2-ethoxyethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298325
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
CID 3477064
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 101430503
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide tetrafluoroborate
CID 24851356
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate?
The IUPAC name of ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate (CID 90887667) is ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate.
What is the SMILES notation for ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate?
The canonical SMILES for ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate is CCOC(=O)C(P)OC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate?
The InChIKey is OSKRWJCUUUGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4P/c1-3-15-9(14)10(17)16-8(13)6-12-5-4-11(2)7-12/h4-5,7,10H,3,6,17H2,1-2H3/q+1.
What are the key properties of ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate?
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate has a molecular weight of 259.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate is sourced from PubChem (CID 90887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).