butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H18IN3O2 — CID 67151235

IUPACbutyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1ncc(I)[nH]1
InChIInChI=1S/C12H18IN3O2/c1-2-3-7-18-12(17)16-6-4-5-9(16)11-14-8-10(13)15-11/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyKGWCQKGDXIQYEN-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.09
Rot. Bonds4

About butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 67151235) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID67151235
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Namebutyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1ncc(I)[nH]1
InChIInChI=1S/C12H18IN3O2/c1-2-3-7-18-12(17)16-6-4-5-9(16)11-14-8-10(13)15-11/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyKGWCQKGDXIQYEN-UHFFFAOYSA-N
XLogP3.09
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 67151235) is butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCCC1c1ncc(I)[nH]1.
What is the InChIKey of butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KGWCQKGDXIQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-2-3-7-18-12(17)16-6-4-5-9(16)11-14-8-10(13)15-11/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67151235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).