methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate

C18H18F3NO6S — CID 58216099

IUPACmethyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c2=O)cc1
InChIInChI=1S/C18H18F3NO6S/c1-11-10-15(28-29(25,26)18(19,20)21)12(2)16(23)22(11)9-8-13-4-6-14(7-5-13)17(24)27-3/h4-7,10H,8-9H2,1-3H3
InChIKeyMRMAOLFCKMIXPI-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate (PubChem CID 58216099) has the molecular formula C18H18F3NO6S and a molecular weight of 433.40 g/mol. Its IUPAC name is methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
PubChem CID58216099
Molecular FormulaC18H18F3NO6S
Molecular Weight433.40 g/mol
Exact Mass433.08
IUPAC Namemethyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c2=O)cc1
InChIInChI=1S/C18H18F3NO6S/c1-11-10-15(28-29(25,26)18(19,20)21)12(2)16(23)22(11)9-8-13-4-6-14(7-5-13)17(24)27-3/h4-7,10H,8-9H2,1-3H3
InChIKeyMRMAOLFCKMIXPI-UHFFFAOYSA-N
XLogP2.72
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate (CID 58216099) is methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)c(C)c2=O)cc1.
What is the InChIKey of methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The InChIKey is MRMAOLFCKMIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO6S/c1-11-10-15(28-29(25,26)18(19,20)21)12(2)16(23)22(11)9-8-13-4-6-14(7-5-13)17(24)27-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate has a molecular weight of 433.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,6-dimethyl-2-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).