tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C13H19F3N2O5S — CID 118174501

IUPACtert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C13H19F3N2O5S/c1-12(2,3)22-11(19)18-5-4-17-8-10(6-9(17)7-18)23-24(20,21)13(14,15)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZGHAOWAZALIQLZ-VIFPVBQESA-N
MW372.37 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 118174501) has the molecular formula C13H19F3N2O5S and a molecular weight of 372.37 g/mol. Its IUPAC name is tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID118174501
Molecular FormulaC13H19F3N2O5S
Molecular Weight372.37 g/mol
Exact Mass372.10
IUPAC Nametert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C13H19F3N2O5S/c1-12(2,3)22-11(19)18-5-4-17-8-10(6-9(17)7-18)23-24(20,21)13(14,15)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZGHAOWAZALIQLZ-VIFPVBQESA-N
XLogP2.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-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 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170908019
tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
CID 87541126
tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
CID 139388580
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S)-4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 135241184
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 154026528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 118174501) is tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C1.
What is the InChIKey of tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is ZGHAOWAZALIQLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F3N2O5S/c1-12(2,3)22-11(19)18-5-4-17-8-10(6-9(17)7-18)23-24(20,21)13(14,15)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 118174501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).