methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate

C11H15F3N2O4 — CID 42887713

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
SMILESCOCC(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-16-5-4-15-9(16)10(18,11(12,13)14)7(6-19-2)8(17)20-3/h4-5,7,18H,6H2,1-3H3
InChIKeyDTZGRHKECFYGPL-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.61
Rot. Bonds5

About methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate

methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate (PubChem CID 42887713) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
PubChem CID42887713
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
SMILESCOCC(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-16-5-4-15-9(16)10(18,11(12,13)14)7(6-19-2)8(17)20-3/h4-5,7,18H,6H2,1-3H3
InChIKeyDTZGRHKECFYGPL-UHFFFAOYSA-N
XLogP0.61
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate with MolForge

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
Methyl 4,4,4-trifluoro-3-hydroxy-2-(imidazol-1-ylmethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 17504280
7-Hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
CID 42947682
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
3-(1-Butylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 16365596
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
CID 17479185
Methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
CID 17479186
Methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-prop-2-enylimidazol-2-yl)butanoate
CID 17531475
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
CID 42948585
(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 40939652

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate (CID 42887713) is methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate is COCC(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate?
The InChIKey is DTZGRHKECFYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-16-5-4-15-9(16)10(18,11(12,13)14)7(6-19-2)8(17)20-3/h4-5,7,18H,6H2,1-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate has a molecular weight of 296.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate is sourced from PubChem (CID 42887713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).