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

C22H24ClNO7S — CID 132522763

IUPACdiethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(C)(=O)=O
InChIInChI=1S/C22H24ClNO7S/c1-4-29-20(25)22(21(26)30-5-2)18(15-9-7-6-8-10-15)31-19(24(22)32(3,27)28)16-11-13-17(23)14-12-16/h6-14,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1
InChIKeyRSYFUGDCNHJINX-RBUKOAKNSA-N
MW481.95 g/mol
LogP3.24
Rot. Bonds7

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

diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522763) has the molecular formula C22H24ClNO7S and a molecular weight of 481.95 g/mol. Its IUPAC name is diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522763
Molecular FormulaC22H24ClNO7S
Molecular Weight481.95 g/mol
Exact Mass481.10
IUPAC Namediethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(C)(=O)=O
InChIInChI=1S/C22H24ClNO7S/c1-4-29-20(25)22(21(26)30-5-2)18(15-9-7-6-8-10-15)31-19(24(22)32(3,27)28)16-11-13-17(23)14-12-16/h6-14,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1
InChIKeyRSYFUGDCNHJINX-RBUKOAKNSA-N
XLogP3.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 53.24
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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Related Compounds

diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
dipropan-2-yl (2R,5S)-5-(4-bromophenyl)-3-methylsulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667867
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 102201551
dimethyl (2S,5S)-3-methyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 10043756

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522763) is diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is RSYFUGDCNHJINX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H24ClNO7S/c1-4-29-20(25)22(21(26)30-5-2)18(15-9-7-6-8-10-15)31-19(24(22)32(3,27)28)16-11-13-17(23)14-12-16/h6-14,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 481.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).