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

C20H18N2O6S — CID 23470186

IUPAC[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C20H18N2O6S/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/h2-11,15,17H,12H2,1H3,(H,21,23)
InChIKeyIHUCSCRWCPBXJS-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.79
Rot. Bonds6

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

[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate (PubChem CID 23470186) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate
PubChem CID23470186
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1NC(=O)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C20H18N2O6S/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/h2-11,15,17H,12H2,1H3,(H,21,23)
InChIKeyIHUCSCRWCPBXJS-UHFFFAOYSA-N
XLogP1.79
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

N-(1-(2-(Benzyloxy)-1-phenylethyl)-2-(tert-butoxymethyl)-4-oxo-3-azetidinyl)acetamide
CID 494851
benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate
CID 14413859
benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 11179939
N-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-1-[(1S)-1-phenyl-2-phenylmethoxyethyl]azetidin-3-yl]acetamide
CID 365801
[4-Oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
CID 14230536
[(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl methanesulfonate
CID 14230537
[2-(2-Hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-1-yl]methanesulfonic acid
CID 23317239
3-(2-Oxoazetidin-3-yl)-4,5-diphenyl-1,3-oxazol-2-one
CID 23463644
3-[2-(Iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
CID 23470060
[4-Oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 23470080
Methyl 4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidine-2-carboxylate
CID 23470126
3-[2-(Hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
CID 23470144

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate (CID 23470186) is [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1NC(=O)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O.
What is the InChIKey of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate?
The InChIKey is IHUCSCRWCPBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/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/h2-11,15,17H,12H2,1H3,(H,21,23).
What are the key properties of [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate?
[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate has a molecular weight of 414.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 23470186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).