4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C16H19NO6S — CID 68554686

IUPAC4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2=CCN(C(=O)O)CC2)cc1C
InChIInChI=1S/C16H19NO6S/c1-10-8-13(11-4-6-17(7-5-11)16(19)20)14(24(3,21)22)9-12(10)15(18)23-2/h4,8-9H,5-7H2,1-3H3,(H,19,20)
InChIKeyLQNZXAZQTXQZCC-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.95
Rot. Bonds3

About 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 68554686) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID68554686
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2=CCN(C(=O)O)CC2)cc1C
InChIInChI=1S/C16H19NO6S/c1-10-8-13(11-4-6-17(7-5-11)16(19)20)14(24(3,21)22)9-12(10)15(18)23-2/h4,8-9H,5-7H2,1-3H3,(H,19,20)
InChIKeyLQNZXAZQTXQZCC-UHFFFAOYSA-N
XLogP1.95
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 68554686) is 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)c1cc(S(C)(=O)=O)c(C2=CCN(C(=O)O)CC2)cc1C.
What is the InChIKey of 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LQNZXAZQTXQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-10-8-13(11-4-6-17(7-5-11)16(19)20)14(24(3,21)22)9-12(10)15(18)23-2/h4,8-9H,5-7H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 68554686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).