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

C15H20F3NO7S — CID 134262137

IUPACtert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-7-11(26-27(22,23)15(16,17)18)10(9-19)5-6-12(20)24-4/h5-6H,7-9H2,1-4H3
InChIKeyYYEKNDLJEOTPGI-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.48
Rot. Bonds4

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

tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134262137) has the molecular formula C15H20F3NO7S and a molecular weight of 415.39 g/mol. Its IUPAC name is tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134262137
Molecular FormulaC15H20F3NO7S
Molecular Weight415.39 g/mol
Exact Mass415.09
IUPAC Nametert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-7-11(26-27(22,23)15(16,17)18)10(9-19)5-6-12(20)24-4/h5-6H,7-9H2,1-4H3
InChIKeyYYEKNDLJEOTPGI-UHFFFAOYSA-N
XLogP2.48
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.48
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-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134262137) is tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)C=CC1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YYEKNDLJEOTPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-7-11(26-27(22,23)15(16,17)18)10(9-19)5-6-12(20)24-4/h5-6H,7-9H2,1-4H3.
What are the key properties of tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 415.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134262137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).