tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate

C11H18N2O5S — CID 97111452

IUPACtert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)NC(=O)CS2(=O)=O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(15)13-4-7-8(5-13)19(16,17)6-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyTZTDDBQXUSNJML-HTQZYQBOSA-N
MW290.34 g/mol
LogP-0.48
Rot. Bonds

About tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate

tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate (PubChem CID 97111452) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate
PubChem CID97111452
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Nametert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)NC(=O)CS2(=O)=O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(15)13-4-7-8(5-13)19(16,17)6-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyTZTDDBQXUSNJML-HTQZYQBOSA-N
XLogP-0.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 163286603
tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
CID 167720841
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate (CID 97111452) is tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)NC(=O)CS2(=O)=O.
What is the InChIKey of tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate?
The InChIKey is TZTDDBQXUSNJML-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-11(2,3)18-10(15)13-4-7-8(5-13)19(16,17)6-9(14)12-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1.
What are the key properties of tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate?
tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate has a molecular weight of 290.34 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-1,1,3-trioxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]thiazine-6-carboxylate is sourced from PubChem (CID 97111452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).