tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate

C14H19NO5S — CID 78111885

IUPACtert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccccc2)COS1(=O)=O
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(15,17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyGFIYMPOLIUHNDY-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate

tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 78111885) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID78111885
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Nametert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccccc2)COS1(=O)=O
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(15,17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyGFIYMPOLIUHNDY-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate (CID 78111885) is tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccccc2)COS1(=O)=O.
What is the InChIKey of tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is GFIYMPOLIUHNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(15,17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate?
tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 78111885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).