methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate

C15H18F10O8 — CID 59257455

IUPACmethyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate
SMILESCOC(=O)[C@H](C)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO[C@@H](C)C(C)=O
InChIInChI=1S/C15H18F10O8/c1-7(26)8(2)29-5-11(16,17)31-13(20,21)14(22,23)33-15(24,25)32-12(18,19)6-30-9(3)10(27)28-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyFXJZMPWFDYZRED-IUCAKERBSA-N
MW516.28 g/mol
LogP3.53
Rot. Bonds15

About methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate

methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate (PubChem CID 59257455) has the molecular formula C15H18F10O8 and a molecular weight of 516.28 g/mol. Its IUPAC name is methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate
PubChem CID59257455
Molecular FormulaC15H18F10O8
Molecular Weight516.28 g/mol
Exact Mass516.08
IUPAC Namemethyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate
SMILESCOC(=O)[C@H](C)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO[C@@H](C)C(C)=O
InChIInChI=1S/C15H18F10O8/c1-7(26)8(2)29-5-11(16,17)31-13(20,21)14(22,23)33-15(24,25)32-12(18,19)6-30-9(3)10(27)28-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyFXJZMPWFDYZRED-IUCAKERBSA-N
XLogP3.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate with MolForge

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Related Compounds

[2-[[2-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylpropanoate
CID 58536590
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] methyl carbonate
CID 122438608
methyl (2S)-2-(3-methylbut-3-enoxy)propanoate
CID 103338255
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
CID 58536587
CID 58536587
[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
CID 122459246
methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863
[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
CID 122456553
methyl 2-(2-aminoethoxy)propanoate;hydrochloride
CID 175589324
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate (CID 59257455) is methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate is COC(=O)[C@H](C)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO[C@@H](C)C(C)=O.
What is the InChIKey of methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate?
The InChIKey is FXJZMPWFDYZRED-IUCAKERBSA-N. The full InChI is InChI=1S/C15H18F10O8/c1-7(26)8(2)29-5-11(16,17)31-13(20,21)14(22,23)33-15(24,25)32-12(18,19)6-30-9(3)10(27)28-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate?
methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate has a molecular weight of 516.28 g/mol, XLogP of 3.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[[2-[1,1-difluoro-2-[(2S)-3-oxobutan-2-yl]oxyethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]propanoate is sourced from PubChem (CID 59257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).