3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid

C14H19NO6 — CID 101213753

IUPAC3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O
InChIInChI=1S/C14H19NO6/c1-5-6-21-14(19)10-8(3)15-7(2)9(13(18)20-4)11(10)12(16)17/h11,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyRZYPVGLDQHEYBT-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.96
Rot. Bonds5

About 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid

3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid (PubChem CID 101213753) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid
PubChem CID101213753
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O
InChIInChI=1S/C14H19NO6/c1-5-6-21-14(19)10-8(3)15-7(2)9(13(18)20-4)11(10)12(16)17/h11,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyRZYPVGLDQHEYBT-UHFFFAOYSA-N
XLogP0.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid (CID 101213753) is 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid?
The InChIKey is RZYPVGLDQHEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-5-6-21-14(19)10-8(3)15-7(2)9(13(18)20-4)11(10)12(16)17/h11,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid?
3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 101213753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).