tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate

C12H18F3N3O2 — CID 86635441

IUPACtert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCN1C(C(F)(F)F)=NC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)18-5-7-8(6-18)17(4)9(16-7)12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyJGPFXXMZYZSSER-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.88
Rot. Bonds

About tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 86635441) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID86635441
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCN1C(C(F)(F)F)=NC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)18-5-7-8(6-18)17(4)9(16-7)12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyJGPFXXMZYZSSER-UHFFFAOYSA-N
XLogP1.88
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 68715776
tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979323
tert-butyl 2-methyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67310465
Tert-butyl 2,3-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 166009193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 86635441) is tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is CN1C(C(F)(F)F)=NC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is JGPFXXMZYZSSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)18-5-7-8(6-18)17(4)9(16-7)12(13,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 86635441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).