2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C10H11F3N2O6 — CID 68700990

IUPAC2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nccn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N2O4.C2HF3O2/c1-2-14-8(13)7-9-3-4-10(7)5-6(11)12;3-2(4,5)1(6)7/h3-4H,2,5H2,1H3,(H,11,12);(H,6,7)
InChIKeyOQPIWNMPKDLVHN-UHFFFAOYSA-N
MW312.20 g/mol
LogP0.78
Rot. Bonds4

About 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68700990) has the molecular formula C10H11F3N2O6 and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68700990
Molecular FormulaC10H11F3N2O6
Molecular Weight312.20 g/mol
Exact Mass312.06
IUPAC Name2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nccn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N2O4.C2HF3O2/c1-2-14-8(13)7-9-3-4-10(7)5-6(11)12;3-2(4,5)1(6)7/h3-4H,2,5H2,1H3,(H,11,12);(H,6,7)
InChIKeyOQPIWNMPKDLVHN-UHFFFAOYSA-N
XLogP0.78
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-1H-imidazole-2-carboxylic acid
CID 557678
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
1-Propylimidazole-2-carboxylic acid
CID 64137870
ethyl 1-methyl-1H-imidazole-2-carboxylate
CID 4261883
1-isopropyl-1H-imidazole-2-carboxylic acid
CID 55252644
1-Isobutyl-1H-imidazole-2-carboxylic acid
CID 55252646
1-Butan-2-ylimidazole-2-carboxylic acid
CID 55254591
Methyl 1H-imidazol-1-ylacetate
CID 557332
1,3-Dimethylimidazolium-2-carboxylate
CID 11513760
1-Ethyl-1H-imidazole-2-carboxylic acid
CID 2113911
1-(Oxetan-3-yl)imidazole-2-carboxylic acid
CID 84731726

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 68700990) is 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is CCOC(=O)c1nccn1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OQPIWNMPKDLVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4.C2HF3O2/c1-2-14-8(13)7-9-3-4-10(7)5-6(11)12;3-2(4,5)1(6)7/h3-4H,2,5H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 312.20 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).