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

C12H14N2O4 — CID 174191410

IUPAC(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(C=O)n(C[C@@H]2CCO2)c1/C=C/C(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h2-3,7,9H,4-6H2,1H3,(H,16,17)/b3-2+/t9-/m0/s1
InChIKeyHETJWOGFKSTKHZ-HPOULIHZSA-N
MW250.25 g/mol
LogP0.89
Rot. Bonds5

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

(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 174191410) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID174191410
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCc1nc(C=O)n(C[C@@H]2CCO2)c1/C=C/C(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h2-3,7,9H,4-6H2,1H3,(H,16,17)/b3-2+/t9-/m0/s1
InChIKeyHETJWOGFKSTKHZ-HPOULIHZSA-N
XLogP0.89
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.89
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)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid (CID 174191410) is (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid is Cc1nc(C=O)n(C[C@@H]2CCO2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is HETJWOGFKSTKHZ-HPOULIHZSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h2-3,7,9H,4-6H2,1H3,(H,16,17)/b3-2+/t9-/m0/s1.
What are the key properties of (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 174191410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).