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

C12H14F3NO7S — CID 134262199

IUPAC5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-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)C1C
InChIInChI=1S/C12H14F3NO7S/c1-7-8(3-4-10(17)22-2)9(5-6-16(7)11(18)19)23-24(20,21)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyPLEALBKBIVPCPG-UHFFFAOYSA-N
MW373.31 g/mol
LogP1.61
Rot. Bonds4

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

5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 134262199) has the molecular formula C12H14F3NO7S and a molecular weight of 373.31 g/mol. Its IUPAC name is 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID134262199
Molecular FormulaC12H14F3NO7S
Molecular Weight373.31 g/mol
Exact Mass373.04
IUPAC Name5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-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)C1C
InChIInChI=1S/C12H14F3NO7S/c1-7-8(3-4-10(17)22-2)9(5-6-16(7)11(18)19)23-24(20,21)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyPLEALBKBIVPCPG-UHFFFAOYSA-N
XLogP1.61
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 51.61
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)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 134262199) is 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-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)C1C.
What is the InChIKey of 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PLEALBKBIVPCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO7S/c1-7-8(3-4-10(17)22-2)9(5-6-16(7)11(18)19)23-24(20,21)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
5-(3-methoxy-3-oxoprop-1-enyl)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 373.31 g/mol, XLogP of 1.61, 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)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 134262199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).