tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C11H16F3N3O2 — CID 86635440

IUPACtert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(F)(F)F)NC2C1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyXVKRUQUXOHTPPH-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.54
Rot. Bonds

About tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 86635440) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID86635440
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(F)(F)F)NC2C1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyXVKRUQUXOHTPPH-UHFFFAOYSA-N
XLogP1.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 1-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635441
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979323
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394948
tert-butyl N-[(3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 109837366
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 109837408
tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730401
tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate
CID 111884329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 86635440) is tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(C(F)(F)F)NC2C1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is XVKRUQUXOHTPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 86635440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).