3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

C12H15NO6 — CID 748455

IUPAC3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O
InChIInChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h9,13H,1-4H3,(H,14,15)
InChIKeyUNIZLVGRBADFIM-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.18
Rot. Bonds3

About 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid (PubChem CID 748455) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
PubChem CID748455
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O
InChIInChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h9,13H,1-4H3,(H,14,15)
InChIKeyUNIZLVGRBADFIM-UHFFFAOYSA-N
XLogP0.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid?
The IUPAC name of 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid (CID 748455) is 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid?
The canonical SMILES for 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O.
What is the InChIKey of 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid?
The InChIKey is UNIZLVGRBADFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h9,13H,1-4H3,(H,14,15).
What are the key properties of 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid?
3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 748455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).