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

C14H24N2O4S — CID 71305462

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC3[C@@H](CNS3(=O)=O)[C@H]2C1
InChIInChI=1S/C14H24N2O4S/c1-14(2,3)20-13(17)16-7-9-4-5-12-10(11(9)8-16)6-15-21(12,18)19/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12?/m1/s1
InChIKeyYZANVQSNBJHXCA-FEZOTEKNSA-N
MW316.42 g/mol
LogP1.18
Rot. Bonds

About 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

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 (PubChem CID 71305462) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71305462
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC3[C@@H](CNS3(=O)=O)[C@H]2C1
InChIInChI=1S/C14H24N2O4S/c1-14(2,3)20-13(17)16-7-9-4-5-12-10(11(9)8-16)6-15-21(12,18)19/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12?/m1/s1
InChIKeyYZANVQSNBJHXCA-FEZOTEKNSA-N
XLogP1.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
CID 167720841
tert-butyl (1R,2R,6R,7R)-4,8-diazatricyclo[5.2.2.02,6]undecane-4-carboxylate
CID 125461872
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
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
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 (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (1S,3R,6R,8R)-4,10-diazatricyclo[6.3.0.03,6]undecane-10-carboxylate
CID 124647050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CCC3[C@@H](CNS3(=O)=O)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is YZANVQSNBJHXCA-FEZOTEKNSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-14(2,3)20-13(17)16-7-9-4-5-12-10(11(9)8-16)6-15-21(12,18)19/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 316.42 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71305462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).