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

C10H12F3NO7S — CID 87606546

IUPAC5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C10H12F3NO7S/c1-2-20-8(15)6-5-14(9(16)17)4-3-7(6)21-22(18,19)10(11,12)13/h2-5H2,1H3,(H,16,17)
InChIKeyQYBNKDDKHYWXND-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.05
Rot. Bonds4

About 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87606546) has the molecular formula C10H12F3NO7S and a molecular weight of 347.27 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87606546
Molecular FormulaC10H12F3NO7S
Molecular Weight347.27 g/mol
Exact Mass347.03
IUPAC Name5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C10H12F3NO7S/c1-2-20-8(15)6-5-14(9(16)17)4-3-7(6)21-22(18,19)10(11,12)13/h2-5H2,1H3,(H,16,17)
InChIKeyQYBNKDDKHYWXND-UHFFFAOYSA-N
XLogP1.05
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 123935283
5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 134262162
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 176996413
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 160960484
5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
CID 91184670
ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
CID 159275978
ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157300950
4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 142793713
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
ethyl (2R)-2-(methoxymethyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175827229

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87606546) is 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1.
What is the InChIKey of 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is QYBNKDDKHYWXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO7S/c1-2-20-8(15)6-5-14(9(16)17)4-3-7(6)21-22(18,19)10(11,12)13/h2-5H2,1H3,(H,16,17).
What are the key properties of 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 347.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).