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

C16H19IN2O2 — CID 130257037

IUPACtrans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(C2N=CN(C)C2I)cc1
InChIInChI=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
InChIKeyXERISOYMQMEAND-DNDYEEKYSA-N
MW398.24 g/mol
LogP3.13
Rot. Bonds4

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 Nametrans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate
PubChem CID130257037
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Nametrans-ethyl (1S,2S)-2-[4-(5-iodo-1-methyl-4,5-dihydroimidazol-4-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(C2N=CN(C)C2I)cc1
InChIInChI=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
InChIKeyXERISOYMQMEAND-DNDYEEKYSA-N
XLogP3.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-Amino-3-(4-methylphenyl)propionic acid, N-dimethylaminomethylene-, methyl ester
CID 91726799
3-Amino-3-(4-methylphenyl)propionic acid, N-dimethylaminomethylene-, ethyl ester
CID 91726801
methyl 5-ethyl-4-(4-methylphenyl)-3-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 60100945
methyl 3-(cyclopropylmethyl)-4-(4-methylphenyl)-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 71055320
ethyl 1-[(2E)-2-methylpenta-2,4-dienyl]-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 143066317

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).