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

C18H22F4N2O6S — CID 86663509

IUPAC[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@H](F)C1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H22F4N2O6S/c1-17(2,3)29-16(26)23-14(15(25)24-9-8-12(19)10-24)11-4-6-13(7-5-11)30-31(27,28)18(20,21)22/h4-7,12,14H,8-10H2,1-3H3,(H,23,26)/t12-,14?/m0/s1
InChIKeyOKPMIJHNBMZSRC-NBFOIZRFSA-N
MW470.44 g/mol
LogP3.05
Rot. Bonds5

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

[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate (PubChem CID 86663509) has the molecular formula C18H22F4N2O6S and a molecular weight of 470.44 g/mol. Its IUPAC name is [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
PubChem CID86663509
Molecular FormulaC18H22F4N2O6S
Molecular Weight470.44 g/mol
Exact Mass470.11
IUPAC Name[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC[C@H](F)C1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H22F4N2O6S/c1-17(2,3)29-16(26)23-14(15(25)24-9-8-12(19)10-24)11-4-6-13(7-5-11)30-31(27,28)18(20,21)22/h4-7,12,14H,8-10H2,1-3H3,(H,23,26)/t12-,14?/m0/s1
InChIKeyOKPMIJHNBMZSRC-NBFOIZRFSA-N
XLogP3.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.05
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

[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 86760587
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69345864
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
CID 131727927
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
CID 166461095
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxyphenyl)-2-oxoethyl] N-tert-butylcarbamate
CID 174629634
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate (CID 86663509) is [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC(C(=O)N1CC[C@H](F)C1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OKPMIJHNBMZSRC-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H22F4N2O6S/c1-17(2,3)29-16(26)23-14(15(25)24-9-8-12(19)10-24)11-4-6-13(7-5-11)30-31(27,28)18(20,21)22/h4-7,12,14H,8-10H2,1-3H3,(H,23,26)/t12-,14?/m0/s1.
What are the key properties of [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate?
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 470.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86663509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).