tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate

C17H21F3N2O2 — CID 68691015

IUPACtert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H21F3N2O2/c1-16(2,3)24-15(23)22-8-7-21-9-12-11(14(21)10-22)5-4-6-13(12)17(18,19)20/h4-6,14H,7-10H2,1-3H3/t14-/m0/s1
InChIKeyBZQZOMCDIMEYMZ-AWEZNQCLSA-N
MW342.36 g/mol
LogP3.81
Rot. Bonds

About tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate

tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate (PubChem CID 68691015) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
PubChem CID68691015
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nametert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H21F3N2O2/c1-16(2,3)24-15(23)22-8-7-21-9-12-11(14(21)10-22)5-4-6-13(12)17(18,19)20/h4-6,14H,7-10H2,1-3H3/t14-/m0/s1
InChIKeyBZQZOMCDIMEYMZ-AWEZNQCLSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate with MolForge

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Related Compounds

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CID 24902819
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The IUPAC name of tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate (CID 68691015) is tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCN2Cc3c(cccc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
The InChIKey is BZQZOMCDIMEYMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-16(2,3)24-15(23)22-8-7-21-9-12-11(14(21)10-22)5-4-6-13(12)17(18,19)20/h4-6,14H,7-10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate?
tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate is sourced from PubChem (CID 68691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).