tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate

C13H16N2O7S — CID 175955140

IUPACtert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)OS1(=O)=O
InChIInChI=1S/C13H16N2O7S/c1-13(2,3)21-12(16)14-8-11(22-23(14,19)20)9-4-6-10(7-5-9)15(17)18/h4-7,11H,8H2,1-3H3
InChIKeyGTXBTKPKABBLPS-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate

tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 175955140) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID175955140
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Nametert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)OS1(=O)=O
InChIInChI=1S/C13H16N2O7S/c1-13(2,3)21-12(16)14-8-11(22-23(14,19)20)9-4-6-10(7-5-9)15(17)18/h4-7,11H,8H2,1-3H3
InChIKeyGTXBTKPKABBLPS-UHFFFAOYSA-N
XLogP2.15
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723
tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 11195739
tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 86612930
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 175955140) is tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)OS1(=O)=O.
What is the InChIKey of tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is GTXBTKPKABBLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-13(2,3)21-12(16)14-8-11(22-23(14,19)20)9-4-6-10(7-5-9)15(17)18/h4-7,11H,8H2,1-3H3.
What are the key properties of tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 175955140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).