methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate

C11H12F3NO4 — CID 171895993

IUPACmethyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO4/c1-19-9(17)4-7(16)10(18)6-2-3-8(15-5-6)11(12,13)14/h2-3,5,7,10,16,18H,4H2,1H3
InChIKeyLTEMIHMYTIJBIW-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.06
Rot. Bonds4

About methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate

methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate (PubChem CID 171895993) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
PubChem CID171895993
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Namemethyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO4/c1-19-9(17)4-7(16)10(18)6-2-3-8(15-5-6)11(12,13)14/h2-3,5,7,10,16,18H,4H2,1H3
InChIKeyLTEMIHMYTIJBIW-UHFFFAOYSA-N
XLogP1.06
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
2,3-dihydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170824360
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate
CID 166258109
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate (CID 171895993) is methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate is COC(=O)CC(O)C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate?
The InChIKey is LTEMIHMYTIJBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-19-9(17)4-7(16)10(18)6-2-3-8(15-5-6)11(12,13)14/h2-3,5,7,10,16,18H,4H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate?
methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate has a molecular weight of 279.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate is sourced from PubChem (CID 171895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).