[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate

C10H13F4NO4 — CID 173276463

IUPAC[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H](C)OC[C@@H]1F
InChIInChI=1S/C10H13F4NO4/c1-4-7(15-9(17)10(12,13)14)8(19-5(2)16)6(11)3-18-4/h4,6-8H,3H2,1-2H3,(H,15,17)/t4-,6-,7+,8-/m0/s1
InChIKeyBVQDRQWHERSEAN-JPCMASIJSA-N
MW287.21 g/mol
LogP0.72
Rot. Bonds2

About [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate

[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (PubChem CID 173276463) has the molecular formula C10H13F4NO4 and a molecular weight of 287.21 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
PubChem CID173276463
Molecular FormulaC10H13F4NO4
Molecular Weight287.21 g/mol
Exact Mass287.08
IUPAC Name[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H](C)OC[C@@H]1F
InChIInChI=1S/C10H13F4NO4/c1-4-7(15-9(17)10(12,13)14)8(19-5(2)16)6(11)3-18-4/h4,6-8H,3H2,1-2H3,(H,15,17)/t4-,6-,7+,8-/m0/s1
InChIKeyBVQDRQWHERSEAN-JPCMASIJSA-N
XLogP0.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate (CID 173276463) is [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H](C)OC[C@@H]1F.
What is the InChIKey of [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
The InChIKey is BVQDRQWHERSEAN-JPCMASIJSA-N. The full InChI is InChI=1S/C10H13F4NO4/c1-4-7(15-9(17)10(12,13)14)8(19-5(2)16)6(11)3-18-4/h4,6-8H,3H2,1-2H3,(H,15,17)/t4-,6-,7+,8-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate?
[(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate has a molecular weight of 287.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-fluoro-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate is sourced from PubChem (CID 173276463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).