benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C14H14F3NO5S — CID 10713858

IUPACbenzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO5S/c15-14(16,17)24(20,21)23-12-8-4-5-9-18(12)13(19)22-10-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2
InChIKeyMJIKIIZLHJPFRF-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.13
Rot. Bonds4

About benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10713858) has the molecular formula C14H14F3NO5S and a molecular weight of 365.33 g/mol. Its IUPAC name is benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID10713858
Molecular FormulaC14H14F3NO5S
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Namebenzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO5S/c15-14(16,17)24(20,21)23-12-8-4-5-9-18(12)13(19)22-10-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2
InChIKeyMJIKIIZLHJPFRF-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10713858) is benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MJIKIIZLHJPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5S/c15-14(16,17)24(20,21)23-12-8-4-5-9-18(12)13(19)22-10-11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2.
What are the key properties of benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 365.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10713858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).