4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid

C12H15NO6 — CID 171878354

IUPAC4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
SMILESCCOC(=O)c1cccc(C(O)C(O)CC(=O)O)n1
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)8-5-3-4-7(13-8)11(17)9(14)6-10(15)16/h3-5,9,11,14,17H,2,6H2,1H3,(H,15,16)
InChIKeyCYSFLRBZYOSZBC-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.13
Rot. Bonds6

About 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid

4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878354) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
PubChem CID171878354
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
SMILESCCOC(=O)c1cccc(C(O)C(O)CC(=O)O)n1
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)8-5-3-4-7(13-8)11(17)9(14)6-10(15)16/h3-5,9,11,14,17H,2,6H2,1H3,(H,15,16)
InChIKeyCYSFLRBZYOSZBC-UHFFFAOYSA-N
XLogP0.13
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
ethyl 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864733
ethyl 6-[hydroxy-(2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 135012429
ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate
CID 171885520
ethyl 6-[(1S)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869074
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-[2,3-dihydro-1,3-thiazol-4-yl(hydroxy)methyl]pyridine-2-carboxylate
CID 162531782
6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
CID 170819969
diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate
CID 162141266
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838
2-ethoxycarbonylquinoline-8-carboxylic acid
CID 141289138
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid (CID 171878354) is 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid is CCOC(=O)c1cccc(C(O)C(O)CC(=O)O)n1.
What is the InChIKey of 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid?
The InChIKey is CYSFLRBZYOSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-19-12(18)8-5-3-4-7(13-8)11(17)9(14)6-10(15)16/h3-5,9,11,14,17H,2,6H2,1H3,(H,15,16).
What are the key properties of 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid?
4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid has a molecular weight of 269.25 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).