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

C12H15F2N3O3 — CID 118614444

IUPACtert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C=O)n(C(F)F)c2C1
InChIInChI=1S/C12H15F2N3O3/c1-12(2,3)20-11(19)16-4-7-8(5-16)17(10(13)14)9(6-18)15-7/h6,10H,4-5H2,1-3H3
InChIKeyOPCILADJZBEXQX-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.34
Rot. Bonds2

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

tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614444) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614444
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Nametert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C=O)n(C(F)F)c2C1
InChIInChI=1S/C12H15F2N3O3/c1-12(2,3)20-11(19)16-4-7-8(5-16)17(10(13)14)9(6-18)15-7/h6,10H,4-5H2,1-3H3
InChIKeyOPCILADJZBEXQX-UHFFFAOYSA-N
XLogP2.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614444) is tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C=O)n(C(F)F)c2C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is OPCILADJZBEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-12(2,3)20-11(19)16-4-7-8(5-16)17(10(13)14)9(6-18)15-7/h6,10H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).