tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H16F2IN3O2 — CID 118314445

IUPACtert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1ncc(I)[nH]1
InChIInChI=1S/C12H16F2IN3O2/c1-11(2,3)20-10(19)18-6-12(13,14)4-7(18)9-16-5-8(15)17-9/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyLJDBISWQNCWKTQ-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 118314445) has the molecular formula C12H16F2IN3O2 and a molecular weight of 399.18 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID118314445
Molecular FormulaC12H16F2IN3O2
Molecular Weight399.18 g/mol
Exact Mass399.03
IUPAC Nametert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1ncc(I)[nH]1
InChIInChI=1S/C12H16F2IN3O2/c1-11(2,3)20-10(19)18-6-12(13,14)4-7(18)9-16-5-8(15)17-9/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyLJDBISWQNCWKTQ-UHFFFAOYSA-N
XLogP3.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-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 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 118314445) is tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1c1ncc(I)[nH]1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LJDBISWQNCWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2IN3O2/c1-11(2,3)20-10(19)18-6-12(13,14)4-7(18)9-16-5-8(15)17-9/h5,7H,4,6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 399.18 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118314445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).