dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate

C20H23NO6 — CID 1073741

IUPACdimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(O)cc1
InChIInChI=1S/C20H23NO6/c1-25-19(23)16-11-21(10-15-4-3-9-27-15)12-17(20(24)26-2)18(16)13-5-7-14(22)8-6-13/h5-8,11-12,15,18,22H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyWYALBPLVNKMTSS-HNNXBMFYSA-N
MW373.41 g/mol
LogP2.08
Rot. Bonds5

About dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1073741) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1073741
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namedimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(O)cc1
InChIInChI=1S/C20H23NO6/c1-25-19(23)16-11-21(10-15-4-3-9-27-15)12-17(20(24)26-2)18(16)13-5-7-14(22)8-6-13/h5-8,11-12,15,18,22H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyWYALBPLVNKMTSS-HNNXBMFYSA-N
XLogP2.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112
dimethyl 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 1-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 1158511
dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 3149796
dimethyl 4-(3,4-dimethoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2936500
dimethyl 4-(3,4-diethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 27105448
dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1282999
dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2906276
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate (CID 1073741) is dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(O)cc1.
What is the InChIKey of dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WYALBPLVNKMTSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-25-19(23)16-11-21(10-15-4-3-9-27-15)12-17(20(24)26-2)18(16)13-5-7-14(22)8-6-13/h5-8,11-12,15,18,22H,3-4,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).