diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

C23H27NO7S — CID 175667868

IUPACdiethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(C)c2)O[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C23H27NO7S/c1-5-29-21(25)23(22(26)30-6-2)19(18-14-10-11-16(3)15-18)31-20(24(23)32(4,27)28)17-12-8-7-9-13-17/h7-15,19-20H,5-6H2,1-4H3/t19-,20+/m0/s1
InChIKeyFGAQNYSTQBFHIA-VQTJNVASSA-N
MW461.54 g/mol
LogP2.89
Rot. Bonds7

About diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667868) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID175667868
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Namediethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(C)c2)O[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C23H27NO7S/c1-5-29-21(25)23(22(26)30-6-2)19(18-14-10-11-16(3)15-18)31-20(24(23)32(4,27)28)17-12-8-7-9-13-17/h7-15,19-20H,5-6H2,1-4H3/t19-,20+/m0/s1
InChIKeyFGAQNYSTQBFHIA-VQTJNVASSA-N
XLogP2.89
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 175667868) is diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(C)c2)O[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is FGAQNYSTQBFHIA-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-5-29-21(25)23(22(26)30-6-2)19(18-14-10-11-16(3)15-18)31-20(24(23)32(4,27)28)17-12-8-7-9-13-17/h7-15,19-20H,5-6H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-5-(3-methylphenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).