[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate

C15H20F3NO6S — CID 10763442

IUPAC[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyHMUFBAKJTDFRHE-LLVKDONJSA-N
MW399.39 g/mol
LogP2.34
Rot. Bonds6

About [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate

[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (PubChem CID 10763442) has the molecular formula C15H20F3NO6S and a molecular weight of 399.39 g/mol. Its IUPAC name is [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
PubChem CID10763442
Molecular FormulaC15H20F3NO6S
Molecular Weight399.39 g/mol
Exact Mass399.10
IUPAC Name[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyHMUFBAKJTDFRHE-LLVKDONJSA-N
XLogP2.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (CID 10763442) is [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HMUFBAKJTDFRHE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
[4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate has a molecular weight of 399.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10763442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).