tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate

C11H20N2O4S — CID 167720841

IUPACtert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCNS(=O)(=O)C2C1
InChIInChI=1S/C11H20N2O4S/c1-11(2,3)17-10(14)13-6-8-4-5-12-18(15,16)9(8)7-13/h8-9,12H,4-7H2,1-3H3
InChIKeyCGXFWNUABMNEIL-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.55
Rot. Bonds

About tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate

tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate (PubChem CID 167720841) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
PubChem CID167720841
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nametert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCNS(=O)(=O)C2C1
InChIInChI=1S/C11H20N2O4S/c1-11(2,3)17-10(14)13-6-8-4-5-12-18(15,16)9(8)7-13/h8-9,12H,4-7H2,1-3H3
InChIKeyCGXFWNUABMNEIL-UHFFFAOYSA-N
XLogP0.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]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 (5aS,8aS,8bR)-3,3-dioxo-1,2,3a,4,5,5a,6,8,8a,8b-decahydro-[1,2]thiazolo[4,5-e]isoindole-7-carboxylate
CID 71305462
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (1S,5R)-8-piperidin-4-yloxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 177118792
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate (CID 167720841) is tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate is CC(C)(C)OC(=O)N1CC2CCNS(=O)(=O)C2C1.
What is the InChIKey of tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate?
The InChIKey is CGXFWNUABMNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-11(2,3)17-10(14)13-6-8-4-5-12-18(15,16)9(8)7-13/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate?
tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate is sourced from PubChem (CID 167720841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).