ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate

C17H19NO5 — CID 95793166

IUPACethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(O)c1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C17H19NO5/c1-3-23-15(21)9-13(11-5-4-6-12(19)8-11)16-14(20)7-10(2)18-17(16)22/h4-8,13,19H,3,9H2,1-2H3,(H2,18,20,22)/t13-/m0/s1
InChIKeyYKJXWYJDQVADMO-ZDUSSCGKSA-N
MW317.34 g/mol
LogP2.18
Rot. Bonds5

About ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate

ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate (PubChem CID 95793166) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
PubChem CID95793166
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(O)c1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C17H19NO5/c1-3-23-15(21)9-13(11-5-4-6-12(19)8-11)16-14(20)7-10(2)18-17(16)22/h4-8,13,19H,3,9H2,1-2H3,(H2,18,20,22)/t13-/m0/s1
InChIKeyYKJXWYJDQVADMO-ZDUSSCGKSA-N
XLogP2.18
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 71692313
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate
CID 95859611
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
CID 71692099
ethyl (3R)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 95859408
methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-quinolin-6-ylpropanoate
CID 95860341
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
CID 125042068
methyl (3R)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(2-oxo-1H-quinolin-3-yl)propanoate
CID 95860230
ethyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 118653603
methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate
CID 95860068

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate (CID 95793166) is ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate is CCOC(=O)C[C@@H](c1cccc(O)c1)c1c(O)cc(C)[nH]c1=O.
What is the InChIKey of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate?
The InChIKey is YKJXWYJDQVADMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-23-15(21)9-13(11-5-4-6-12(19)8-11)16-14(20)7-10(2)18-17(16)22/h4-8,13,19H,3,9H2,1-2H3,(H2,18,20,22)/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate?
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 95793166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).