[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate

C21H23NO6S — CID 10645623

IUPAC[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
SMILESCC(=O)O[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-18(11-9-15)29(24,25)27-13-12-20(28-16(2)23)19-14-26-21(22-19)17-6-4-3-5-7-17/h3-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyNWGMTGLZBWLBMR-VQTJNVASSA-N
MW417.48 g/mol
LogP2.87
Rot. Bonds8

About [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate

[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate (PubChem CID 10645623) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate.

Molecular Properties

Compound Name[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
PubChem CID10645623
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
SMILESCC(=O)O[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-18(11-9-15)29(24,25)27-13-12-20(28-16(2)23)19-14-26-21(22-19)17-6-4-3-5-7-17/h3-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyNWGMTGLZBWLBMR-VQTJNVASSA-N
XLogP2.87
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate with MolForge

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Related Compounds

[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
CID 10757407
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate
CID 59896119
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
CID 10622819
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
CID 146018316

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate?
The IUPAC name of [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate (CID 10645623) is [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate.
What is the SMILES notation for [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate?
The canonical SMILES for [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate is CC(=O)O[C@H](CCOS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate?
The InChIKey is NWGMTGLZBWLBMR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-8-10-18(11-9-15)29(24,25)27-13-12-20(28-16(2)23)19-14-26-21(22-19)17-6-4-3-5-7-17/h3-11,19-20H,12-14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate?
[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate has a molecular weight of 417.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate is sourced from PubChem (CID 10645623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).