[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

C14H16F3NO6S — CID 170957575

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO6S/c1-13(2,3)23-12(19)18-10-7-22-11-6-8(4-5-9(10)11)24-25(20,21)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19)
InChIKeyILPYGLBJCYZQTA-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.87
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 170957575) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID170957575
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO6S/c1-13(2,3)23-12(19)18-10-7-22-11-6-8(4-5-9(10)11)24-25(20,21)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19)
InChIKeyILPYGLBJCYZQTA-UHFFFAOYSA-N
XLogP2.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 15503829
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 56948978
[(2S)-2-[(1S)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047043
[(2R)-2-[(1S)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047424
[(2R)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047501
[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047527
1,1-Dimethylethyl 8-{[(trifluoromethyl)sulfonyl]oxy}-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate
CID 59403460
6-(difluoromethoxy)-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63096914
[(3S)-6-[(2,6-difluorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]urea
CID 67598866
[4-(2-Fluoro-ethoxy)-2-methoxy-benzyl]-carbamic acid tert-butyl ester
CID 86619060
[2-[(1S)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 87237205
[2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 87237208

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 170957575) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is ILPYGLBJCYZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO6S/c1-13(2,3)23-12(19)18-10-7-22-11-6-8(4-5-9(10)11)24-25(20,21)14(15,16)17/h4-6,10H,7H2,1-3H3,(H,18,19).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate has a molecular weight of 383.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 170957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).