tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C13H19N3O2 — CID 118613888

IUPACtert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyROVUNCQQHNUKPZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613888) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613888
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c2C1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyROVUNCQQHNUKPZ-UHFFFAOYSA-N
XLogP2.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[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-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613888) is tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c2C1.
What is the InChIKey of tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is ROVUNCQQHNUKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-6-9-10(7-16)15-11(14-9)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).