benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

C20H21NO4S — CID 10992327

IUPACbenzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCSCC[C@@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4S/c1-26-13-12-17-19(22)25-18(16-10-6-3-7-11-16)21(17)20(23)24-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyXHXWUADHWPELSN-QZTJIDSGSA-N
MW371.46 g/mol
LogP4.00
Rot. Bonds6

About benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10992327) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID10992327
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Namebenzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCSCC[C@@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4S/c1-26-13-12-17-19(22)25-18(16-10-6-3-7-11-16)21(17)20(23)24-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyXHXWUADHWPELSN-QZTJIDSGSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 10992327) is benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is CSCC[C@@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XHXWUADHWPELSN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-26-13-12-17-19(22)25-18(16-10-6-3-7-11-16)21(17)20(23)24-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10992327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).