[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

C19H23F5N2O6S — CID 162587727

IUPAC[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1F)C(=O)N1CCC(F)C1
InChIInChI=1S/C19H23F5N2O6S/c1-18(2,3)31-17(28)25-15(16(27)26-7-6-12(20)10-26)8-11-4-5-13(9-14(11)21)32-33(29,30)19(22,23)24/h4-5,9,12,15H,6-8,10H2,1-3H3,(H,25,28)/t12?,15-/m0/s1
InChIKeyLDIQTWDZOPECPA-CVRLYYSRSA-N
MW502.46 g/mol
LogP3.06
Rot. Bonds6

About [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (PubChem CID 162587727) has the molecular formula C19H23F5N2O6S and a molecular weight of 502.46 g/mol. Its IUPAC name is [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
PubChem CID162587727
Molecular FormulaC19H23F5N2O6S
Molecular Weight502.46 g/mol
Exact Mass502.12
IUPAC Name[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1F)C(=O)N1CCC(F)C1
InChIInChI=1S/C19H23F5N2O6S/c1-18(2,3)31-17(28)25-15(16(27)26-7-6-12(20)10-26)8-11-4-5-13(9-14(11)21)32-33(29,30)19(22,23)24/h4-5,9,12,15H,6-8,10H2,1-3H3,(H,25,28)/t12?,15-/m0/s1
InChIKeyLDIQTWDZOPECPA-CVRLYYSRSA-N
XLogP3.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.06
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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Related Compounds

[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 143776703
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 142918368
tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
CID 172836802
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 66822386
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
CID 142710931

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (CID 162587727) is [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1F)C(=O)N1CCC(F)C1.
What is the InChIKey of [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The InChIKey is LDIQTWDZOPECPA-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H23F5N2O6S/c1-18(2,3)31-17(28)25-15(16(27)26-7-6-12(20)10-26)8-11-4-5-13(9-14(11)21)32-33(29,30)19(22,23)24/h4-5,9,12,15H,6-8,10H2,1-3H3,(H,25,28)/t12?,15-/m0/s1.
What are the key properties of [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 502.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162587727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).