methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate

C13H13IN2O2 — CID 11660398

IUPACmethyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyKECBLXVYTIVCTG-SECBINFHSA-N
MW356.16 g/mol
LogP2.88
Rot. Bonds3

About methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate

methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate (PubChem CID 11660398) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate
PubChem CID11660398
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Namemethyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyKECBLXVYTIVCTG-SECBINFHSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate (CID 11660398) is methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate is COC(=O)c1cncn1[C@H](C)c1ccc(I)cc1.
What is the InChIKey of methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is KECBLXVYTIVCTG-SECBINFHSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate?
methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 356.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 11660398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).