2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid

C12H14FNO6 — CID 171897810

IUPAC2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1nccc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO6/c1-2-20-8(16)5-7(15)11(17)10-9(13)6(12(18)19)3-4-14-10/h3-4,7,11,15,17H,2,5H2,1H3,(H,18,19)
InChIKeyBEQOGAMZAVDSOT-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.27
Rot. Bonds6

About 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid

2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid (PubChem CID 171897810) has the molecular formula C12H14FNO6 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
PubChem CID171897810
Molecular FormulaC12H14FNO6
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1nccc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO6/c1-2-20-8(16)5-7(15)11(17)10-9(13)6(12(18)19)3-4-14-10/h3-4,7,11,15,17H,2,5H2,1H3,(H,18,19)
InChIKeyBEQOGAMZAVDSOT-UHFFFAOYSA-N
XLogP0.27
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-carboxy-1,2-dihydroxyethyl)-3-fluoropyridine-4-carboxylic acid
CID 170824385
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 2-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133091163
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid (CID 171897810) is 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid is CCOC(=O)CC(O)C(O)c1nccc(C(=O)O)c1F.
What is the InChIKey of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid?
The InChIKey is BEQOGAMZAVDSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO6/c1-2-20-8(16)5-7(15)11(17)10-9(13)6(12(18)19)3-4-14-10/h3-4,7,11,15,17H,2,5H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid?
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 171897810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).