[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate

C20H20N2O6S — CID 88772076

IUPAC[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1N1C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)27-12-15-17(19(23)21-15)22-16(13-8-4-2-5-9-13)18(28-20(22)24)14-10-6-3-7-11-14/h2-11,15-18H,12H2,1H3,(H,21,23)
InChIKeyHZSPXZFVAUDDMY-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.76
Rot. Bonds6

About [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate

[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate (PubChem CID 88772076) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate
PubChem CID88772076
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1N1C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)27-12-15-17(19(23)21-15)22-16(13-8-4-2-5-9-13)18(28-20(22)24)14-10-6-3-7-11-14/h2-11,15-18H,12H2,1H3,(H,21,23)
InChIKeyHZSPXZFVAUDDMY-UHFFFAOYSA-N
XLogP1.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate (CID 88772076) is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1NC(=O)C1N1C(=O)OC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate?
The InChIKey is HZSPXZFVAUDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-29(25,26)27-12-15-17(19(23)21-15)22-16(13-8-4-2-5-9-13)18(28-20(22)24)14-10-6-3-7-11-14/h2-11,15-18H,12H2,1H3,(H,21,23).
What are the key properties of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate?
[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate has a molecular weight of 416.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 88772076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).