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

C16H18N2O4 — CID 95859611

IUPACethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cccnc1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-3-22-14(20)8-12(11-5-4-6-17-9-11)15-13(19)7-10(2)18-16(15)21/h4-7,9,12H,3,8H2,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyDRJHWAPRMXNNAK-LBPRGKRZSA-N
MW302.33 g/mol
LogP1.87
Rot. Bonds5

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

ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate (PubChem CID 95859611) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate
PubChem CID95859611
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cccnc1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-3-22-14(20)8-12(11-5-4-6-17-9-11)15-13(19)7-10(2)18-16(15)21/h4-7,9,12H,3,8H2,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyDRJHWAPRMXNNAK-LBPRGKRZSA-N
XLogP1.87
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 95793166
ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 71692313
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
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
ethyl 4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
CID 22496088

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate (CID 95859611) is ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate is CCOC(=O)C[C@@H](c1cccnc1)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-pyridin-3-ylpropanoate?
The InChIKey is DRJHWAPRMXNNAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-14(20)8-12(11-5-4-6-17-9-11)15-13(19)7-10(2)18-16(15)21/h4-7,9,12H,3,8H2,1-2H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate?
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate has a molecular weight of 302.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 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-pyridin-3-ylpropanoate is sourced from PubChem (CID 95859611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).