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

C15H17NO6S — CID 67182777

IUPAC4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2=CCN(C(=O)O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H17NO6S/c1-22-14(17)11-3-4-12(13(9-11)23(2,20)21)10-5-7-16(8-6-10)15(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyLZXOXZNEDAXMCD-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.64
Rot. Bonds3

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

4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67182777) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67182777
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2=CCN(C(=O)O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H17NO6S/c1-22-14(17)11-3-4-12(13(9-11)23(2,20)21)10-5-7-16(8-6-10)15(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyLZXOXZNEDAXMCD-UHFFFAOYSA-N
XLogP1.64
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67182777) is 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)c1ccc(C2=CCN(C(=O)O)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LZXOXZNEDAXMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-22-14(17)11-3-4-12(13(9-11)23(2,20)21)10-5-7-16(8-6-10)15(18)19/h3-5,9H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67182777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).