tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H22F3NO7S — CID 134262075

IUPACtert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22F3NO7S/c1-10-8-12(27-28(23,24)16(17,18)19)11(6-7-13(21)25-5)9-20(10)14(22)26-15(2,3)4/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyLYKHGLJKWNIRLI-VOTSOKGWSA-N
MW429.41 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134262075) has the molecular formula C16H22F3NO7S and a molecular weight of 429.41 g/mol. Its IUPAC name is tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134262075
Molecular FormulaC16H22F3NO7S
Molecular Weight429.41 g/mol
Exact Mass429.11
IUPAC Nametert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22F3NO7S/c1-10-8-12(27-28(23,24)16(17,18)19)11(6-7-13(21)25-5)9-20(10)14(22)26-15(2,3)4/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyLYKHGLJKWNIRLI-VOTSOKGWSA-N
XLogP2.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134262075) is tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CC(C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LYKHGLJKWNIRLI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22F3NO7S/c1-10-8-12(27-28(23,24)16(17,18)19)11(6-7-13(21)25-5)9-20(10)14(22)26-15(2,3)4/h6-7,10H,8-9H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134262075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).