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

C12H16F2N4O3 — CID 118614502

IUPACtert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(N)=O)n(C(F)F)c2C1
InChIInChI=1S/C12H16F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h10H,4-5H2,1-3H3,(H2,15,19)
InChIKeyZMRUJXNNQJLAQT-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.63
Rot. Bonds2

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

tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614502) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614502
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Nametert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(N)=O)n(C(F)F)c2C1
InChIInChI=1S/C12H16F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h10H,4-5H2,1-3H3,(H2,15,19)
InChIKeyZMRUJXNNQJLAQT-UHFFFAOYSA-N
XLogP1.63
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118607899
3-(Difluoromethyl)-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613839
3-(difluoromethyl)-5-hydroxy-N-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613885
tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614075
Tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614317
tert-butyl 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614442
Tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614444
Tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614450
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979181
tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614502) is tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C(N)=O)n(C(F)F)c2C1.
What is the InChIKey of tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is ZMRUJXNNQJLAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-12(2,3)21-11(20)17-4-6-7(5-17)18(10(13)14)9(16-6)8(15)19/h10H,4-5H2,1-3H3,(H2,15,19).
What are the key properties of tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 1.63, 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)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).