tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate

C17H18ClF3N2O6S — CID 87541126

IUPACtert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3[C@@H]2C1
InChIInChI=1S/C17H18ClF3N2O6S/c1-16(2,3)28-15(25)22-4-5-23-12(8-22)10-6-9(7-11(18)13(10)14(23)24)29-30(26,27)17(19,20)21/h6-7,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyMIBPNUYQUKLQAI-LBPRGKRZSA-N
MW470.85 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate

tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate (PubChem CID 87541126) has the molecular formula C17H18ClF3N2O6S and a molecular weight of 470.85 g/mol. Its IUPAC name is tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
PubChem CID87541126
Molecular FormulaC17H18ClF3N2O6S
Molecular Weight470.85 g/mol
Exact Mass470.05
IUPAC Nametert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3[C@@H]2C1
InChIInChI=1S/C17H18ClF3N2O6S/c1-16(2,3)28-15(25)22-4-5-23-12(8-22)10-6-9(7-11(18)13(10)14(23)24)29-30(26,27)17(19,20)21/h6-7,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyMIBPNUYQUKLQAI-LBPRGKRZSA-N
XLogP3.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.85
LogP ≤ 53.32
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'}

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Related Compounds

tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
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CID 129371606
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
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tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The IUPAC name of tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate (CID 87541126) is tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3[C@@H]2C1.
What is the InChIKey of tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The InChIKey is MIBPNUYQUKLQAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClF3N2O6S/c1-16(2,3)28-15(25)22-4-5-23-12(8-22)10-6-9(7-11(18)13(10)14(23)24)29-30(26,27)17(19,20)21/h6-7,12H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate has a molecular weight of 470.85 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate is sourced from PubChem (CID 87541126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).