[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

C23H20BrFN2O7 — CID 166642238

About [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 166642238) has the molecular formula C23H20BrFN2O7 and a molecular weight of 535.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
• PubChem CID: 166642238
• Molecular Formula: C23H20BrFN2O7
• Molecular Weight: 535.32 g/mol
• Exact Mass: 534.04
• IUPAC Name: [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](N2CC(Br)C(=O)NC2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20BrFN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-10,15-18,20H,11-12H2,(H,26,28,31)/t15?,16-,17+,18-,20-/m1/s1
• InChIKey: OQRWEFLEIINREE-CMOVJTKZSA-N
• XLogP: 2.45
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.32
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 166642238) is [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CC(Br)C(=O)NC2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The InChIKey is OQRWEFLEIINREE-CMOVJTKZSA-N. The full InChI is InChI=1S/C23H20BrFN2O7/c24-15-11-27(23(31)26-19(15)28)20-17(25)18(34-22(30)14-9-5-2-6-10-14)16(33-20)12-32-21(29)13-7-3-1-4-8-13/h1-10,15-18,20H,11-12H2,(H,26,28,31)/t15?,16-,17+,18-,20-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 535.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 166642238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).