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

C14H16F3NO6S — CID 139330803

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(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)/t10-/m1/s1
InChIKeyILPYGLBJCYZQTA-SNVBAGLBSA-N
MW383.34 g/mol
LogP2.87
Rot. Bonds3

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

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 139330803) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID139330803
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(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)/t10-/m1/s1
InChIKeyILPYGLBJCYZQTA-SNVBAGLBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 139330803) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is ILPYGLBJCYZQTA-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
[(3S)-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 [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139330803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).