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

C11H12F3NO7S — CID 134262162

IUPAC5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C11H12F3NO7S/c1-21-9(16)3-2-7-6-15(10(17)18)5-4-8(7)22-23(19,20)11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyTVLBBRNFMRVEMB-UHFFFAOYSA-N
MW359.28 g/mol
LogP1.22
Rot. Bonds4

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

5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 134262162) has the molecular formula C11H12F3NO7S and a molecular weight of 359.28 g/mol. Its IUPAC name is 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID134262162
Molecular FormulaC11H12F3NO7S
Molecular Weight359.28 g/mol
Exact Mass359.03
IUPAC Name5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C11H12F3NO7S/c1-21-9(16)3-2-7-6-15(10(17)18)5-4-8(7)22-23(19,20)11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyTVLBBRNFMRVEMB-UHFFFAOYSA-N
XLogP1.22
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 134262162) is 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)O)C1.
What is the InChIKey of 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is TVLBBRNFMRVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO7S/c1-21-9(16)3-2-7-6-15(10(17)18)5-4-8(7)22-23(19,20)11(12,13)14/h2-3H,4-6H2,1H3,(H,17,18).
What are the key properties of 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 359.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 134262162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).