ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

C13H19NO6S — CID 67248478

IUPACethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCn1ccc(O)cc1=O)S(C)(=O)=O
InChIInChI=1S/C13H19NO6S/c1-4-20-12(17)13(2,21(3,18)19)6-8-14-7-5-10(15)9-11(14)16/h5,7,9,15H,4,6,8H2,1-3H3
InChIKeyVBHUMEWXBZEHHL-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.31
Rot. Bonds6

About ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 67248478) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID67248478
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nameethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCn1ccc(O)cc1=O)S(C)(=O)=O
InChIInChI=1S/C13H19NO6S/c1-4-20-12(17)13(2,21(3,18)19)6-8-14-7-5-10(15)9-11(14)16/h5,7,9,15H,4,6,8H2,1-3H3
InChIKeyVBHUMEWXBZEHHL-UHFFFAOYSA-N
XLogP0.31
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
CID 152718785
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
ethyl 4-(6-iodo-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl)-2-methyl-2-methylsulfonylbutanoate
CID 118368830
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2,3,6-trifluorophenyl)-1-pyridinyl]butanamide
CID 140597348
1-(4-bromobutyl)-4-hydroxypyridin-2-one
CID 57016767
1-(ethoxymethyl)-4-hydroxypyridin-2-one
CID 54731296
4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-3-methylbenzamide
CID 90116562
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (CID 67248478) is ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCn1ccc(O)cc1=O)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is VBHUMEWXBZEHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-20-12(17)13(2,21(3,18)19)6-8-14-7-5-10(15)9-11(14)16/h5,7,9,15H,4,6,8H2,1-3H3.
What are the key properties of ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 317.36 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 67248478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).