[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate

C21H20FNO7 — CID 163654519

IUPAC[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)ONC1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20FNO7/c1-13(24)30-23-19-18(29-21(26)15-10-6-3-7-11-15)17(22)16(28-19)12-27-20(25)14-8-4-2-5-9-14/h2-11,16-19,23H,12H2,1H3/t16-,17-,18-,19?/m1/s1
InChIKeyIPAFSGBUHPXIJG-SLZIBOOSSA-N
MW417.39 g/mol
LogP2.20
Rot. Bonds7

About [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate (PubChem CID 163654519) has the molecular formula C21H20FNO7 and a molecular weight of 417.39 g/mol. Its IUPAC name is [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
PubChem CID163654519
Molecular FormulaC21H20FNO7
Molecular Weight417.39 g/mol
Exact Mass417.12
IUPAC Name[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)ONC1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20FNO7/c1-13(24)30-23-19-18(29-21(26)15-10-6-3-7-11-15)17(22)16(28-19)12-27-20(25)14-8-4-2-5-9-14/h2-11,16-19,23H,12H2,1H3/t16-,17-,18-,19?/m1/s1
InChIKeyIPAFSGBUHPXIJG-SLZIBOOSSA-N
XLogP2.20
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate (CID 163654519) is [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate is CC(=O)ONC1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is IPAFSGBUHPXIJG-SLZIBOOSSA-N. The full InChI is InChI=1S/C21H20FNO7/c1-13(24)30-23-19-18(29-21(26)15-10-6-3-7-11-15)17(22)16(28-19)12-27-20(25)14-8-4-2-5-9-14/h2-11,16-19,23H,12H2,1H3/t16-,17-,18-,19?/m1/s1.
What are the key properties of [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 417.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-(acetyloxyamino)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 163654519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).