[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

C15H18F3NO6S — CID 56948978

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-9-7-10-11(23-8-9)5-4-6-12(10)25-26(21,22)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyNKZVWFWWXYNYRH-VIFPVBQESA-N
MW397.37 g/mol
LogP2.74
Rot. Bonds3

About [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (PubChem CID 56948978) has the molecular formula C15H18F3NO6S and a molecular weight of 397.37 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
PubChem CID56948978
Molecular FormulaC15H18F3NO6S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-9-7-10-11(23-8-9)5-4-6-12(10)25-26(21,22)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyNKZVWFWWXYNYRH-VIFPVBQESA-N
XLogP2.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.74
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]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (CID 56948978) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H]1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The InChIKey is NKZVWFWWXYNYRH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(20)19-9-7-10-11(23-8-9)5-4-6-12(10)25-26(21,22)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate has a molecular weight of 397.37 g/mol, XLogP of 2.74, 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]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56948978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).