tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C18H23F3N2O2 — CID 69420196

IUPACtert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(C(F)(F)F)cc3N21
InChIInChI=1S/C18H23F3N2O2/c1-11-9-22(16(24)25-17(2,3)4)10-14-7-12-5-6-13(18(19,20)21)8-15(12)23(11)14/h5-6,8,11,14H,7,9-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyACDATRMZFDURGU-BXUZGUMPSA-N
MW356.39 g/mol
LogP4.08
Rot. Bonds

About tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 69420196) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID69420196
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(C(F)(F)F)cc3N21
InChIInChI=1S/C18H23F3N2O2/c1-11-9-22(16(24)25-17(2,3)4)10-14-7-12-5-6-13(18(19,20)21)8-15(12)23(11)14/h5-6,8,11,14H,7,9-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyACDATRMZFDURGU-BXUZGUMPSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026
tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596359
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (9R,13R)-4-(fluoromethyl)-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 87797321
tert-butyl (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 69359439
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl (9R,13R)-4-ethyl-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596360
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 69420196) is tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(C(F)(F)F)cc3N21.
What is the InChIKey of tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is ACDATRMZFDURGU-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-11-9-22(16(24)25-17(2,3)4)10-14-7-12-5-6-13(18(19,20)21)8-15(12)23(11)14/h5-6,8,11,14H,7,9-10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 69420196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).