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

C16H22F3NO6S — CID 59211828

IUPAC[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(CO)(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3NO6S/c1-14(2,3)25-13(22)20-15(4,10-21)9-11-6-5-7-12(8-11)26-27(23,24)16(17,18)19/h5-8,21H,9-10H2,1-4H3,(H,20,22)
InChIKeyWLMCHGJSQPPOFG-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.73
Rot. Bonds6

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

[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (PubChem CID 59211828) has the molecular formula C16H22F3NO6S and a molecular weight of 413.41 g/mol. Its IUPAC name is [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
PubChem CID59211828
Molecular FormulaC16H22F3NO6S
Molecular Weight413.41 g/mol
Exact Mass413.11
IUPAC Name[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(CO)(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3NO6S/c1-14(2,3)25-13(22)20-15(4,10-21)9-11-6-5-7-12(8-11)26-27(23,24)16(17,18)19/h5-8,21H,9-10H2,1-4H3,(H,20,22)
InChIKeyWLMCHGJSQPPOFG-UHFFFAOYSA-N
XLogP2.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.73
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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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
CID 87606974
3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
CID 91117136
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
CID 89209477
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314

Frequently Asked Questions

What is the IUPAC name of [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (CID 59211828) is [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is CC(CO)(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WLMCHGJSQPPOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO6S/c1-14(2,3)25-13(22)20-15(4,10-21)9-11-6-5-7-12(8-11)26-27(23,24)16(17,18)19/h5-8,21H,9-10H2,1-4H3,(H,20,22).
What are the key properties of [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate has a molecular weight of 413.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59211828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).