Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate

C₁₆H₁₉IN₂O₂ — CID 130257037

About Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate

Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate (PubChem CID 130257037) has the molecular formula C₁₆H₁₉IN₂O₂ and a molecular weight of 398.24 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate
• PubChem CID: 130257037
• Molecular Formula: C₁₆H₁₉IN₂O₂
• Molecular Weight: 398.24 g/mol
• Exact Mass: 398.05
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(C2N=CN(C)C2I)cc1
• InChI: InChI=1S/C16H19IN2O2/c1-3-21-16(20)13-8-12(13)10-4-6-11(7-5-10)14-15(17)19(2)9-18-14/h4-7,9,12-15H,3,8H2,1-2H3/t12-,13+,14?,15?/m1/s1
• InChIKey: XERISOYMQMEAND-DNDYEEKYSA-N
• XLogP: 3.13
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.24
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate?

The IUPAC name of Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate (CID 130257037) is trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(C2N=CN(C)C2I)cc1.

What is the InChIKey of Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate?

The InChIKey is XERISOYMQMEAND-DNDYEEKYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c1-3-21-16(20)13-8-12(13)10-4-6-11(7-5-10)14-15(17)19(2)9-18-14/h4-7,9,12-15H,3,8H2,1-2H3/t12-,13+,14?,15?/m1/s1.

What are the key properties of Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate?

Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 398.24 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 130257037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130257037 — identifiers, structure, computed properties (public domain)

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