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

C23H20F2N2O7 — CID 118056995

IUPAC[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C1CCN([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)C(=O)N1
InChIInChI=1S/C23H20F2N2O7/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)27-12-11-17(28)26-22(27)31/h1-10,16,18,21H,11-13H2,(H,26,28,31)/t16-,18-,21-/m1/s1
InChIKeyTXTWMDZNXGJKSM-HGHGUNKESA-N
MW474.42 g/mol
LogP2.37
Rot. Bonds6

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

[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate (PubChem CID 118056995) has the molecular formula C23H20F2N2O7 and a molecular weight of 474.42 g/mol. Its IUPAC name is [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
PubChem CID118056995
Molecular FormulaC23H20F2N2O7
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C1CCN([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)C(=O)N1
InChIInChI=1S/C23H20F2N2O7/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)27-12-11-17(28)26-22(27)31/h1-10,16,18,21H,11-13H2,(H,26,28,31)/t16-,18-,21-/m1/s1
InChIKeyTXTWMDZNXGJKSM-HGHGUNKESA-N
XLogP2.37
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate (CID 118056995) is [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate is O=C1CCN([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)C(=O)N1.
What is the InChIKey of [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is TXTWMDZNXGJKSM-HGHGUNKESA-N. The full InChI is InChI=1S/C23H20F2N2O7/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)27-12-11-17(28)26-22(27)31/h1-10,16,18,21H,11-13H2,(H,26,28,31)/t16-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate?
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 474.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 118056995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).