[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate

C20H24F6N2O6S — CID 87168479

IUPAC[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate
SMILESC[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H24F6N2O6S/c1-11(13-6-5-12(9-14(13)21)34-35(31,32)20(24,25)26)15(27-17(30)33-18(2,3)4)16(29)28-8-7-19(22,23)10-28/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,27,30)/t11-,15-/m0/s1
InChIKeyBXMQTQXPWHEUSE-NHYWBVRUSA-N
MW534.48 g/mol
LogP3.92
Rot. Bonds6

About [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate

[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate (PubChem CID 87168479) has the molecular formula C20H24F6N2O6S and a molecular weight of 534.48 g/mol. Its IUPAC name is [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate
PubChem CID87168479
Molecular FormulaC20H24F6N2O6S
Molecular Weight534.48 g/mol
Exact Mass534.13
IUPAC Name[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate
SMILESC[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H24F6N2O6S/c1-11(13-6-5-12(9-14(13)21)34-35(31,32)20(24,25)26)15(27-17(30)33-18(2,3)4)16(29)28-8-7-19(22,23)10-28/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,27,30)/t11-,15-/m0/s1
InChIKeyBXMQTQXPWHEUSE-NHYWBVRUSA-N
XLogP3.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.92
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 [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate (CID 87168479) is [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate is C[C@@H](c1ccc(OS(=O)(=O)C(F)(F)F)cc1F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is BXMQTQXPWHEUSE-NHYWBVRUSA-N. The full InChI is InChI=1S/C20H24F6N2O6S/c1-11(13-6-5-12(9-14(13)21)34-35(31,32)20(24,25)26)15(27-17(30)33-18(2,3)4)16(29)28-8-7-19(22,23)10-28/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,27,30)/t11-,15-/m0/s1.
What are the key properties of [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate?
[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 534.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87168479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).