tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate

C13H17NO5S — CID 11243499

IUPACtert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)COS1(=O)=O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyMRPGVSFPIVVEKD-LLVKDONJSA-N
MW299.35 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate

tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate (PubChem CID 11243499) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
PubChem CID11243499
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nametert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)COS1(=O)=O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyMRPGVSFPIVVEKD-LLVKDONJSA-N
XLogP2.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate (CID 11243499) is tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)COS1(=O)=O.
What is the InChIKey of tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The InChIKey is MRPGVSFPIVVEKD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate is sourced from PubChem (CID 11243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).