ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate

C14H17FN2O4 — CID 166074638

IUPACethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1c(C)nc(C=O)n1C[C@@H]1CCO1
InChIInChI=1S/C14H17FN2O4/c1-3-20-14(19)11(15)6-12-9(2)16-13(8-18)17(12)7-10-4-5-21-10/h6,8,10H,3-5,7H2,1-2H3/b11-6+/t10-/m0/s1
InChIKeyGMPZDEWZQCAEDR-OTXQMUPVSA-N
MW296.30 g/mol
LogP1.67
Rot. Bonds6

About ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate

ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 166074638) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
PubChem CID166074638
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nameethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1c(C)nc(C=O)n1C[C@@H]1CCO1
InChIInChI=1S/C14H17FN2O4/c1-3-20-14(19)11(15)6-12-9(2)16-13(8-18)17(12)7-10-4-5-21-10/h6,8,10H,3-5,7H2,1-2H3/b11-6+/t10-/m0/s1
InChIKeyGMPZDEWZQCAEDR-OTXQMUPVSA-N
XLogP1.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate (CID 166074638) is ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate is CCOC(=O)/C(F)=C\c1c(C)nc(C=O)n1C[C@@H]1CCO1.
What is the InChIKey of ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is GMPZDEWZQCAEDR-OTXQMUPVSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-3-20-14(19)11(15)6-12-9(2)16-13(8-18)17(12)7-10-4-5-21-10/h6,8,10H,3-5,7H2,1-2H3/b11-6+/t10-/m0/s1.
What are the key properties of ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate?
ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 296.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 166074638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).