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

C11H12BrFN2O3 — CID 172694193

IUPAC(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
SMILESCc1nc(Br)n(C[C@@H]2CCO2)c1/C=C(/F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6-9(4-8(13)10(16)17)15(11(12)14-6)5-7-2-3-18-7/h4,7H,2-3,5H2,1H3,(H,16,17)/b8-4+/t7-/m0/s1
InChIKeyCCCWYSPRGYAUMH-PUSOHNNWSA-N
MW319.13 g/mol
LogP2.14
Rot. Bonds4

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

(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (PubChem CID 172694193) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
PubChem CID172694193
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
SMILESCc1nc(Br)n(C[C@@H]2CCO2)c1/C=C(/F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6-9(4-8(13)10(16)17)15(11(12)14-6)5-7-2-3-18-7/h4,7H,2-3,5H2,1H3,(H,16,17)/b8-4+/t7-/m0/s1
InChIKeyCCCWYSPRGYAUMH-PUSOHNNWSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (CID 172694193) is (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is Cc1nc(Br)n(C[C@@H]2CCO2)c1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?
The InChIKey is CCCWYSPRGYAUMH-PUSOHNNWSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6-9(4-8(13)10(16)17)15(11(12)14-6)5-7-2-3-18-7/h4,7H,2-3,5H2,1H3,(H,16,17)/b8-4+/t7-/m0/s1.
What are the key properties of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?
(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 319.13 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 172694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).