2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid

C12H18IN3O2 — CID 67347666

IUPAC2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ncc(I)[nH]2)N1C(=O)O
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)8-5-4-7(16(8)11(17)18)10-14-6-9(13)15-10/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyFXSFGDMGVXTYNU-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.24
Rot. Bonds1

About 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid

2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 67347666) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID67347666
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ncc(I)[nH]2)N1C(=O)O
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)8-5-4-7(16(8)11(17)18)10-14-6-9(13)15-10/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyFXSFGDMGVXTYNU-UHFFFAOYSA-N
XLogP3.24
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid 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 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid (CID 67347666) is 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1CCC(c2ncc(I)[nH]2)N1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is FXSFGDMGVXTYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-12(2,3)8-5-4-7(16(8)11(17)18)10-14-6-9(13)15-10/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 363.20 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67347666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).