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

C22H25NO7S — CID 132522762

IUPACdiethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C22H25NO7S/c1-4-28-20(24)22(21(25)29-5-2)18(16-12-8-6-9-13-16)30-19(23(22)31(3,26)27)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1
InChIKeyHQSIYZGFTZWHQU-RBUKOAKNSA-N
MW447.51 g/mol
LogP2.58
Rot. Bonds7

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

diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522762) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522762
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Namediethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C22H25NO7S/c1-4-28-20(24)22(21(25)29-5-2)18(16-12-8-6-9-13-16)30-19(23(22)31(3,26)27)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1
InChIKeyHQSIYZGFTZWHQU-RBUKOAKNSA-N
XLogP2.58
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.58
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-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522762) is diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is HQSIYZGFTZWHQU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-4-28-20(24)22(21(25)29-5-2)18(16-12-8-6-9-13-16)30-19(23(22)31(3,26)27)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).