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

C12H18F2N4O3 — CID 144979323

IUPACtert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(N)=O)N(C(F)F)C2C1
InChIInChI=1S/C12H18F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h6-7,10H,4-5H2,1-3H3,(H2,15,19)
InChIKeyJLPQLQMFOACQOT-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.40
Rot. Bonds2

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

tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 144979323) has the molecular formula C12H18F2N4O3 and a molecular weight of 304.30 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID144979323
Molecular FormulaC12H18F2N4O3
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Nametert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(N)=O)N(C(F)F)C2C1
InChIInChI=1S/C12H18F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h6-7,10H,4-5H2,1-3H3,(H2,15,19)
InChIKeyJLPQLQMFOACQOT-UHFFFAOYSA-N
XLogP0.40
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
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-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 163781550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 144979323) is tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(C(N)=O)N(C(F)F)C2C1.
What is the InChIKey of tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is JLPQLQMFOACQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h6-7,10H,4-5H2,1-3H3,(H2,15,19).
What are the key properties of tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-3-(difluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 144979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).