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

C31H35NO7S — CID 175667873

IUPACdiethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35NO7S/c1-6-37-29(33)31(30(34)38-7-2)27(24-17-15-23(16-18-24)21(3)4)39-28(25-11-9-8-10-12-25)32(31)40(35,36)26-19-13-22(5)14-20-26/h8-21,27-28H,6-7H2,1-5H3/t27-,28+/m0/s1
InChIKeyJYPSXDBJWTVPKT-WUFINQPMSA-N
MW565.69 g/mol
LogP5.44
Rot. Bonds9

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

diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667873) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID175667873
Molecular FormulaC31H35NO7S
Molecular Weight565.69 g/mol
Exact Mass565.21
IUPAC Namediethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35NO7S/c1-6-37-29(33)31(30(34)38-7-2)27(24-17-15-23(16-18-24)21(3)4)39-28(25-11-9-8-10-12-25)32(31)40(35,36)26-19-13-22(5)14-20-26/h8-21,27-28H,6-7H2,1-5H3/t27-,28+/m0/s1
InChIKeyJYPSXDBJWTVPKT-WUFINQPMSA-N
XLogP5.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.44
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)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate (CID 175667873) is diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is JYPSXDBJWTVPKT-WUFINQPMSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-6-37-29(33)31(30(34)38-7-2)27(24-17-15-23(16-18-24)21(3)4)39-28(25-11-9-8-10-12-25)32(31)40(35,36)26-19-13-22(5)14-20-26/h8-21,27-28H,6-7H2,1-5H3/t27-,28+/m0/s1.
What are the key properties of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 565.69 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-5-(4-propan-2-ylphenyl)-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).