2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate

C18H23N2O5+ — CID 90298679

IUPAC2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOCCOC(=O)[C@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1
InChIInChI=1S/C18H23N2O5/c1-3-23-11-12-24-18(22)17(15-7-5-4-6-8-15)25-16(21)13-20-10-9-19(2)14-20/h4-10,14,17H,3,11-13H2,1-2H3/q+1/t17-/m1/s1
InChIKeyGMLROZOKXMRKNY-QGZVFWFLSA-N
MW347.39 g/mol
LogP1.18
Rot. Bonds9

About 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate

2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 90298679) has the molecular formula C18H23N2O5+ and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Name2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID90298679
Molecular FormulaC18H23N2O5+
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOCCOC(=O)[C@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1
InChIInChI=1S/C18H23N2O5/c1-3-23-11-12-24-18(22)17(15-7-5-4-6-8-15)25-16(21)13-20-10-9-19(2)14-20/h4-10,14,17H,3,11-13H2,1-2H3/q+1/t17-/m1/s1
InChIKeyGMLROZOKXMRKNY-QGZVFWFLSA-N
XLogP1.18
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298325
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367611
2-ethoxyethyl (3R)-3-amino-2-hydroxy-3-phenylpropanoate
CID 69049238
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
CID 176657599
2-propoxyethyl 2-amino-2-phenylacetate
CID 55234460

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 90298679) is 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate is CCOCCOC(=O)[C@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1.
What is the InChIKey of 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is GMLROZOKXMRKNY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N2O5/c1-3-23-11-12-24-18(22)17(15-7-5-4-6-8-15)25-16(21)13-20-10-9-19(2)14-20/h4-10,14,17H,3,11-13H2,1-2H3/q+1/t17-/m1/s1.
What are the key properties of 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate?
2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 347.39 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 90298679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).