butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H17I2N3O2 — CID 67172444

IUPACbutyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H17I2N3O2/c1-2-3-7-19-12(18)17-6-4-5-8(17)11-15-9(13)10(14)16-11/h8H,2-7H2,1H3,(H,15,16)
InChIKeyJOFGJNOBONHGDO-UHFFFAOYSA-N
MW489.10 g/mol
LogP3.69
Rot. Bonds4

About butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 67172444) has the molecular formula C12H17I2N3O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID67172444
Molecular FormulaC12H17I2N3O2
Molecular Weight489.10 g/mol
Exact Mass488.94
IUPAC Namebutyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H17I2N3O2/c1-2-3-7-19-12(18)17-6-4-5-8(17)11-15-9(13)10(14)16-11/h8H,2-7H2,1H3,(H,15,16)
InChIKeyJOFGJNOBONHGDO-UHFFFAOYSA-N
XLogP3.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.10
LogP ≤ 53.69
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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Related Compounds

butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 89497579
butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67432060
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
CID 142779221
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 67172444) is butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCCC1c1nc(I)c(I)[nH]1.
What is the InChIKey of butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JOFGJNOBONHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I2N3O2/c1-2-3-7-19-12(18)17-6-4-5-8(17)11-15-9(13)10(14)16-11/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 489.10 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67172444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).