tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate

C17H19N3O6S — CID 69126541

IUPACtert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(O)c(N2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C17H19N3O6S/c1-17(2,3)26-16(23)19-8-4-5-12(19)11-6-7-14(21)13(9-11)20-10-15(22)18-27(20,24)25/h4-9,21H,10H2,1-3H3,(H,18,22)
InChIKeyHREQAJWUZRGNRW-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate (PubChem CID 69126541) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
PubChem CID69126541
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Nametert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(O)c(N2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C17H19N3O6S/c1-17(2,3)26-16(23)19-8-4-5-12(19)11-6-7-14(21)13(9-11)20-10-15(22)18-27(20,24)25/h4-9,21H,10H2,1-3H3,(H,18,22)
InChIKeyHREQAJWUZRGNRW-UHFFFAOYSA-N
XLogP1.82
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 24969058
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69198919
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate
CID 68654540
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
CID 171972607
tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 68866610
tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate
CID 168884308
5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
CID 66750756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate (CID 69126541) is tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc(O)c(N2CC(=O)NS2(=O)=O)c1.
What is the InChIKey of tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate?
The InChIKey is HREQAJWUZRGNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-17(2,3)26-16(23)19-8-4-5-12(19)11-6-7-14(21)13(9-11)20-10-15(22)18-27(20,24)25/h4-9,21H,10H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 69126541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).