tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid

C19H22N2O7 — CID 159457473

IUPACtert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC(=O)c1ncccc1O.O=C(O)c1ncccc1O
InChIInChI=1S/C13H17NO4.C6H5NO3/c1-13(2,3)18-11(17)7-6-10(16)12-9(15)5-4-8-14-12;8-4-2-1-3-7-5(4)6(9)10/h4-5,8,15H,6-7H2,1-3H3;1-3,8H,(H,9,10)
InChIKeyLUDYKRBKGQIFDG-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid

tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid (PubChem CID 159457473) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid
PubChem CID159457473
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Nametert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC(=O)c1ncccc1O.O=C(O)c1ncccc1O
InChIInChI=1S/C13H17NO4.C6H5NO3/c1-13(2,3)18-11(17)7-6-10(16)12-9(15)5-4-8-14-12;8-4-2-1-3-7-5(4)6(9)10/h4-5,8,15H,6-7H2,1-3H3;1-3,8H,(H,9,10)
InChIKeyLUDYKRBKGQIFDG-UHFFFAOYSA-N
XLogP2.58
TPSA146.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;3-hydroxypyridine-2-carboxylic acid
CID 173012989
2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
CID 176683313
1-(3-hydroxy-2-pyridinyl)nonan-1-one
CID 137395419
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
3-[tert-butyl(dimethyl)silyl]oxypyridine-2-carboxylic acid
CID 156632330
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 4-[(3-carbamoyl-2-pyridinyl)amino]-4-oxobutanoate
CID 90044554
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
tert-butyl 4-[(3-ethyl-2-pyridinyl)methylamino]-4-oxobutanoate
CID 106707645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid (CID 159457473) is tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid is CC(C)(C)OC(=O)CCC(=O)c1ncccc1O.O=C(O)c1ncccc1O.
What is the InChIKey of tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid?
The InChIKey is LUDYKRBKGQIFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C6H5NO3/c1-13(2,3)18-11(17)7-6-10(16)12-9(15)5-4-8-14-12;8-4-2-1-3-7-5(4)6(9)10/h4-5,8,15H,6-7H2,1-3H3;1-3,8H,(H,9,10).
What are the key properties of tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid?
tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxy-2-pyridinyl)-4-oxobutanoate;3-hydroxypyridine-2-carboxylic acid is sourced from PubChem (CID 159457473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).