methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate

C9H10F3N3O3 — CID 178143906

IUPACmethyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
SMILESCOC(=O)C(=O)NCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-18-8(17)7(16)14-3-6-2-13-5-15(6)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,14,16)
InChIKeyDQOQKCLNXSMQED-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate

methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate (PubChem CID 178143906) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
PubChem CID178143906
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Namemethyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
SMILESCOC(=O)C(=O)NCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-18-8(17)7(16)14-3-6-2-13-5-15(6)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,14,16)
InChIKeyDQOQKCLNXSMQED-UHFFFAOYSA-N
XLogP0.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The IUPAC name of methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate (CID 178143906) is methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The canonical SMILES for methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate is COC(=O)C(=O)NCc1cncn1CC(F)(F)F.
What is the InChIKey of methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The InChIKey is DQOQKCLNXSMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-18-8(17)7(16)14-3-6-2-13-5-15(6)4-9(10,11)12/h2,5H,3-4H2,1H3,(H,14,16).
What are the key properties of methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate has a molecular weight of 265.19 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate is sourced from PubChem (CID 178143906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).