tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C13H19F3N2O3 — CID 167383689

IUPACtert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-8-4-17(5-9(8)7-18)10(19)13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyFIOMDULZLUSRBH-DTORHVGOSA-N
MW308.30 g/mol
LogP1.87
Rot. Bonds

About tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 167383689) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID167383689
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-8-4-17(5-9(8)7-18)10(19)13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyFIOMDULZLUSRBH-DTORHVGOSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-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 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 171082396
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 167383689) is tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is FIOMDULZLUSRBH-DTORHVGOSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-6-8-4-17(5-9(8)7-18)10(19)13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+.
What are the key properties of tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 167383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).