3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid

C11H6F14N2O4 — CID 130266645

IUPAC3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C11H6F14N2O4/c12-5(13,4(30)26-2-1-3(28)29)6(14,7(15,16)17)27-8(18,19)10(22,23)31-11(24,25)9(27,20)21/h1-2H2,(H,26,30)(H,28,29)
InChIKeyNWCXBFZPMSVOID-UHFFFAOYSA-N
MW496.15 g/mol
LogP3.14
Rot. Bonds6

About 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid

3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid (PubChem CID 130266645) has the molecular formula C11H6F14N2O4 and a molecular weight of 496.15 g/mol. Its IUPAC name is 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid
PubChem CID130266645
Molecular FormulaC11H6F14N2O4
Molecular Weight496.15 g/mol
Exact Mass496.01
IUPAC Name3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C11H6F14N2O4/c12-5(13,4(30)26-2-1-3(28)29)6(14,7(15,16)17)27-8(18,19)10(22,23)31-11(24,25)9(27,20)21/h1-2H2,(H,26,30)(H,28,29)
InChIKeyNWCXBFZPMSVOID-UHFFFAOYSA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid (CID 130266645) is 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid?
The InChIKey is NWCXBFZPMSVOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F14N2O4/c12-5(13,4(30)26-2-1-3(28)29)6(14,7(15,16)17)27-8(18,19)10(22,23)31-11(24,25)9(27,20)21/h1-2H2,(H,26,30)(H,28,29).
What are the key properties of 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid?
3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid has a molecular weight of 496.15 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 130266645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).