6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C14H14F3NO6S — CID 91143174

IUPAC6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1cccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCN2C(=O)O)c1
InChIInChI=1S/C14H14F3NO6S/c1-23-10-4-2-3-9(7-10)12-8-11(5-6-18(12)13(19)20)24-25(21,22)14(15,16)17/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyIAGKNCBNXOCNDP-UHFFFAOYSA-N
MW381.33 g/mol
LogP2.87
Rot. Bonds4

About 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91143174) has the molecular formula C14H14F3NO6S and a molecular weight of 381.33 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91143174
Molecular FormulaC14H14F3NO6S
Molecular Weight381.33 g/mol
Exact Mass381.05
IUPAC Name6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1cccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCN2C(=O)O)c1
InChIInChI=1S/C14H14F3NO6S/c1-23-10-4-2-3-9(7-10)12-8-11(5-6-18(12)13(19)20)24-25(21,22)14(15,16)17/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyIAGKNCBNXOCNDP-UHFFFAOYSA-N
XLogP2.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 178194654
methyl 2-(3-methoxyphenyl)-3-oxopyrrolidine-1-carboxylate
CID 11482053
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate
CID 11678316
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57042652
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
CID 126676944
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91143174) is 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is COc1cccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCN2C(=O)O)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IAGKNCBNXOCNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO6S/c1-23-10-4-2-3-9(7-10)12-8-11(5-6-18(12)13(19)20)24-25(21,22)14(15,16)17/h2-4,7-8,12H,5-6H2,1H3,(H,19,20).
What are the key properties of 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 381.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91143174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).