[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate

C17H22FNO5 — CID 10569080

IUPAC[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](NCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C17H22FNO5/c1-10-15(23-11(2)20)16(24-12(3)21)14(18)17(22-10)19-9-13-7-5-4-6-8-13/h4-8,10,14-17,19H,9H2,1-3H3/t10-,14-,15+,16-,17+/m0/s1
InChIKeyWRLRGJVYETZBHM-JWXIPPKESA-N
MW339.36 g/mol
LogP1.72
Rot. Bonds5

About [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 10569080) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate
PubChem CID10569080
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](F)[C@H](NCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C17H22FNO5/c1-10-15(23-11(2)20)16(24-12(3)21)14(18)17(22-10)19-9-13-7-5-4-6-8-13/h4-8,10,14-17,19H,9H2,1-3H3/t10-,14-,15+,16-,17+/m0/s1
InChIKeyWRLRGJVYETZBHM-JWXIPPKESA-N
XLogP1.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate (CID 10569080) is [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](F)[C@H](NCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is WRLRGJVYETZBHM-JWXIPPKESA-N. The full InChI is InChI=1S/C17H22FNO5/c1-10-15(23-11(2)20)16(24-12(3)21)14(18)17(22-10)19-9-13-7-5-4-6-8-13/h4-8,10,14-17,19H,9H2,1-3H3/t10-,14-,15+,16-,17+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate has a molecular weight of 339.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10569080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).