(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid

C12H13FN2O4 — CID 174191303

IUPAC(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(C=O)n(CC2CCO2)c1/C=C(/F)C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7-10(4-9(13)12(17)18)15(11(6-16)14-7)5-8-2-3-19-8/h4,6,8H,2-3,5H2,1H3,(H,17,18)/b9-4+
InChIKeyGXFRCZNUYORYHA-RUDMXATFSA-N
MW268.24 g/mol
LogP1.19
Rot. Bonds5

About (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid

(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid (PubChem CID 174191303) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid
PubChem CID174191303
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(C=O)n(CC2CCO2)c1/C=C(/F)C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7-10(4-9(13)12(17)18)15(11(6-16)14-7)5-8-2-3-19-8/h4,6,8H,2-3,5H2,1H3,(H,17,18)/b9-4+
InChIKeyGXFRCZNUYORYHA-RUDMXATFSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid (CID 174191303) is (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid is Cc1nc(C=O)n(CC2CCO2)c1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid?
The InChIKey is GXFRCZNUYORYHA-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-7-10(4-9(13)12(17)18)15(11(6-16)14-7)5-8-2-3-19-8/h4,6,8H,2-3,5H2,1H3,(H,17,18)/b9-4+.
What are the key properties of (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid?
(E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 174191303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).