methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate

C27H22FN3O7 — CID 137452424

IUPACmethyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H22FN3O7/c1-35-27(34)18-13-8-14-19-22(18)29-30-31(19)24-23(38-26(33)17-11-6-3-7-12-17)21(28)20(37-24)15-36-25(32)16-9-4-2-5-10-16/h2-14,20-21,23-24H,15H2,1H3/t20-,21-,23-,24-/m1/s1
InChIKeyZYCXAIALTDYEMV-LUGTWXOSSA-N
MW519.49 g/mol
LogP3.54
Rot. Bonds7

About methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate

methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate (PubChem CID 137452424) has the molecular formula C27H22FN3O7 and a molecular weight of 519.49 g/mol. Its IUPAC name is methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate
PubChem CID137452424
Molecular FormulaC27H22FN3O7
Molecular Weight519.49 g/mol
Exact Mass519.14
IUPAC Namemethyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H22FN3O7/c1-35-27(34)18-13-8-14-19-22(18)29-30-31(19)24-23(38-26(33)17-11-6-3-7-12-17)21(28)20(37-24)15-36-25(32)16-9-4-2-5-10-16/h2-14,20-21,23-24H,15H2,1H3/t20-,21-,23-,24-/m1/s1
InChIKeyZYCXAIALTDYEMV-LUGTWXOSSA-N
XLogP3.54
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102025449
[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
CID 137102684
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 11006775
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate
CID 4979469
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698
[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
CID 101345967
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
CID 126567592

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate (CID 137452424) is methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate?
The InChIKey is ZYCXAIALTDYEMV-LUGTWXOSSA-N. The full InChI is InChI=1S/C27H22FN3O7/c1-35-27(34)18-13-8-14-19-22(18)29-30-31(19)24-23(38-26(33)17-11-6-3-7-12-17)21(28)20(37-24)15-36-25(32)16-9-4-2-5-10-16/h2-14,20-21,23-24H,15H2,1H3/t20-,21-,23-,24-/m1/s1.
What are the key properties of methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate?
methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137452424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).