ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate

C13H16BrFN2O3 — CID 166074587

IUPACethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1c(C)nc(Br)n1C[C@@H]1CCO1
InChIInChI=1S/C13H16BrFN2O3/c1-3-19-12(18)10(15)6-11-8(2)16-13(14)17(11)7-9-4-5-20-9/h6,9H,3-5,7H2,1-2H3/b10-6+/t9-/m0/s1
InChIKeyZRLLDGFBTULNLP-CMWXKVOJSA-N
MW347.18 g/mol
LogP2.62
Rot. Bonds5

About ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate

ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate (PubChem CID 166074587) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate
PubChem CID166074587
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Nameethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1c(C)nc(Br)n1C[C@@H]1CCO1
InChIInChI=1S/C13H16BrFN2O3/c1-3-19-12(18)10(15)6-11-8(2)16-13(14)17(11)7-9-4-5-20-9/h6,9H,3-5,7H2,1-2H3/b10-6+/t9-/m0/s1
InChIKeyZRLLDGFBTULNLP-CMWXKVOJSA-N
XLogP2.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate (CID 166074587) is ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C\c1c(C)nc(Br)n1C[C@@H]1CCO1.
What is the InChIKey of ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate?
The InChIKey is ZRLLDGFBTULNLP-CMWXKVOJSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-19-12(18)10(15)6-11-8(2)16-13(14)17(11)7-9-4-5-20-9/h6,9H,3-5,7H2,1-2H3/b10-6+/t9-/m0/s1.
What are the key properties of ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate?
ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate has a molecular weight of 347.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 166074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).