[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate

C19H24F3N3O7S — CID 86663511

IUPAC[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O7S/c1-18(2,3)31-17(28)24-14(16(27)25-10-4-5-13(25)15(23)26)11-6-8-12(9-7-11)32-33(29,30)19(20,21)22/h6-9,13-14H,4-5,10H2,1-3H3,(H2,23,26)(H,24,28)/t13-,14?/m0/s1
InChIKeyFFRUPHJIEXRVQS-LSLKUGRBSA-N
MW495.48 g/mol
LogP1.96
Rot. Bonds6

About [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate

[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate (PubChem CID 86663511) has the molecular formula C19H24F3N3O7S and a molecular weight of 495.48 g/mol. Its IUPAC name is [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
PubChem CID86663511
Molecular FormulaC19H24F3N3O7S
Molecular Weight495.48 g/mol
Exact Mass495.13
IUPAC Name[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O7S/c1-18(2,3)31-17(28)24-14(16(27)25-10-4-5-13(25)15(23)26)11-6-8-12(9-7-11)32-33(29,30)19(20,21)22/h6-9,13-14H,4-5,10H2,1-3H3,(H2,23,26)(H,24,28)/t13-,14?/m0/s1
InChIKeyFFRUPHJIEXRVQS-LSLKUGRBSA-N
XLogP1.96
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate (CID 86663511) is [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FFRUPHJIEXRVQS-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H24F3N3O7S/c1-18(2,3)31-17(28)24-14(16(27)25-10-4-5-13(25)15(23)26)11-6-8-12(9-7-11)32-33(29,30)19(20,21)22/h6-9,13-14H,4-5,10H2,1-3H3,(H2,23,26)(H,24,28)/t13-,14?/m0/s1.
What are the key properties of [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
[4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 495.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86663511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).