tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C12H19N3O2 — CID 118613850

IUPACtert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCc1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-13-9-6-15(7-10(9)14(8)5)11(16)17-12(2,3)4/h6-7H2,1-5H3
InChIKeyBNCFLJBSNVWHHG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.98
Rot. Bonds

About tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613850) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613850
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCc1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-13-9-6-15(7-10(9)14(8)5)11(16)17-12(2,3)4/h6-7H2,1-5H3
InChIKeyBNCFLJBSNVWHHG-UHFFFAOYSA-N
XLogP1.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613850) is tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is Cc1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is BNCFLJBSNVWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-13-9-6-15(7-10(9)14(8)5)11(16)17-12(2,3)4/h6-7H2,1-5H3.
What are the key properties of tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).