dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C16H17NO6 — CID 6923313

IUPACdimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN=CC(C(=O)OC)[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C16H17NO6/c1-21-13-5-4-9(6-12(13)18)14-10(15(19)22-2)7-17-8-11(14)16(20)23-3/h4-8,10,14,18H,1-3H3/t10?,14-/m0/s1
InChIKeyQIRCJHDVIALGCH-SBNLOKMTSA-N
MW319.31 g/mol
LogP1.41
Rot. Bonds4

About dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 6923313) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID6923313
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namedimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN=CC(C(=O)OC)[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C16H17NO6/c1-21-13-5-4-9(6-12(13)18)14-10(15(19)22-2)7-17-8-11(14)16(20)23-3/h4-8,10,14,18H,1-3H3/t10?,14-/m0/s1
InChIKeyQIRCJHDVIALGCH-SBNLOKMTSA-N
XLogP1.41
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 6923313) is dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CN=CC(C(=O)OC)[C@@H]1c1ccc(OC)c(O)c1.
What is the InChIKey of dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QIRCJHDVIALGCH-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-13-5-4-9(6-12(13)18)14-10(15(19)22-2)7-17-8-11(14)16(20)23-3/h4-8,10,14,18H,1-3H3/t10?,14-/m0/s1.
What are the key properties of dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-4-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 6923313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).