tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C18H25N3O5S — CID 58429358

IUPACtert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-12(9-21)10-25-14-6-4-5-13-11-27(23,24)20-16(19)15(13)14/h4-6,12H,7-11H2,1-3H3,(H2,19,20)
InChIKeyCEVULKMUMLWPHS-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58429358) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID58429358
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-12(9-21)10-25-14-6-4-5-13-11-27(23,24)20-16(19)15(13)14/h4-6,12H,7-11H2,1-3H3,(H2,19,20)
InChIKeyCEVULKMUMLWPHS-UHFFFAOYSA-N
XLogP1.87
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 58429358) is tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CEVULKMUMLWPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-12(9-21)10-25-14-6-4-5-13-11-27(23,24)20-16(19)15(13)14/h4-6,12H,7-11H2,1-3H3,(H2,19,20).
What are the key properties of tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58429358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).