tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C15H18F3NO6S — CID 59403522

IUPACtert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-7-8-23-12-10(9-19)5-4-6-11(12)25-26(21,22)15(16,17)18/h4-6H,7-9H2,1-3H3
InChIKeyMMFOYNVNAZGWQU-UHFFFAOYSA-N
MW397.37 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 59403522) has the molecular formula C15H18F3NO6S and a molecular weight of 397.37 g/mol. Its IUPAC name is tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID59403522
Molecular FormulaC15H18F3NO6S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Nametert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-7-8-23-12-10(9-19)5-4-6-11(12)25-26(21,22)15(16,17)18/h4-6H,7-9H2,1-3H3
InChIKeyMMFOYNVNAZGWQU-UHFFFAOYSA-N
XLogP3.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.04
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 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 59403522) is tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(cccc2OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is MMFOYNVNAZGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-7-8-23-12-10(9-19)5-4-6-11(12)25-26(21,22)15(16,17)18/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 397.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 59403522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).