[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate

C12H14F3NO5S — CID 88546260

IUPAC[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate
SMILESCONC(=O)C[C@H](Cc1cc(F)c(F)cc1F)OS(C)(=O)=O
InChIInChI=1S/C12H14F3NO5S/c1-20-16-12(17)5-8(21-22(2,18)19)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,3,5H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyVHEGUBSDTUDBGR-QMMMGPOBSA-N
MW341.31 g/mol
LogP1.06
Rot. Bonds7

About [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate

[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate (PubChem CID 88546260) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate
PubChem CID88546260
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate
SMILESCONC(=O)C[C@H](Cc1cc(F)c(F)cc1F)OS(C)(=O)=O
InChIInChI=1S/C12H14F3NO5S/c1-20-16-12(17)5-8(21-22(2,18)19)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,3,5H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyVHEGUBSDTUDBGR-QMMMGPOBSA-N
XLogP1.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate (CID 88546260) is [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate is CONC(=O)C[C@H](Cc1cc(F)c(F)cc1F)OS(C)(=O)=O.
What is the InChIKey of [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate?
The InChIKey is VHEGUBSDTUDBGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3NO5S/c1-20-16-12(17)5-8(21-22(2,18)19)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,3,5H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate?
[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate has a molecular weight of 341.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate is sourced from PubChem (CID 88546260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).