tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate

C14H18F3NO5S — CID 86623615

IUPACtert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
SMILESCc1nc(CCC(=O)OC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5S/c1-9-11(23-24(20,21)14(15,16)17)7-5-10(18-9)6-8-12(19)22-13(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyVORQFMWJZGRJLD-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate

tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate (PubChem CID 86623615) has the molecular formula C14H18F3NO5S and a molecular weight of 369.36 g/mol. Its IUPAC name is tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
PubChem CID86623615
Molecular FormulaC14H18F3NO5S
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
SMILESCc1nc(CCC(=O)OC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5S/c1-9-11(23-24(20,21)14(15,16)17)7-5-10(18-9)6-8-12(19)22-13(2,3)4/h5,7H,6,8H2,1-4H3
InChIKeyVORQFMWJZGRJLD-UHFFFAOYSA-N
XLogP2.89
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate (CID 86623615) is tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate is Cc1nc(CCC(=O)OC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate?
The InChIKey is VORQFMWJZGRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5S/c1-9-11(23-24(20,21)14(15,16)17)7-5-10(18-9)6-8-12(19)22-13(2,3)4/h5,7H,6,8H2,1-4H3.
What are the key properties of tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate?
tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate has a molecular weight of 369.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate is sourced from PubChem (CID 86623615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).