tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane

C18H26F3NO6S — CID 145004659

IUPACtert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
SMILESCC.Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C16H20F3NO6S.C2H6/c1-10-7-11(26-27(22,23)16(17,18)19)8-13-12(10)9-20(5-6-24-13)14(21)25-15(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3
InChIKeyLZRLGYXZCADENJ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane

tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (PubChem CID 145004659) has the molecular formula C18H26F3NO6S and a molecular weight of 441.47 g/mol. Its IUPAC name is tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
PubChem CID145004659
Molecular FormulaC18H26F3NO6S
Molecular Weight441.47 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
SMILESCC.Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C16H20F3NO6S.C2H6/c1-10-7-11(26-27(22,23)16(17,18)19)8-13-12(10)9-20(5-6-24-13)14(21)25-15(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3
InChIKeyLZRLGYXZCADENJ-UHFFFAOYSA-N
XLogP4.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.38
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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Related Compounds

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86697515
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86668002
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (CID 145004659) is tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane is CC.Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CN(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The InChIKey is LZRLGYXZCADENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO6S.C2H6/c1-10-7-11(26-27(22,23)16(17,18)19)8-13-12(10)9-20(5-6-24-13)14(21)25-15(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane has a molecular weight of 441.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane is sourced from PubChem (CID 145004659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).