3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid

C12H16N2O4 — CID 174191417

IUPAC3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCc1nc(C=O)n(CC2CCO2)c1CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h7,9H,2-6H2,1H3,(H,16,17)
InChIKeyIHIHCKJRKYVBAX-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.81
Rot. Bonds6

About 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid

3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid (PubChem CID 174191417) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
PubChem CID174191417
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCc1nc(C=O)n(CC2CCO2)c1CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h7,9H,2-6H2,1H3,(H,16,17)
InChIKeyIHIHCKJRKYVBAX-UHFFFAOYSA-N
XLogP0.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid (CID 174191417) is 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid is Cc1nc(C=O)n(CC2CCO2)c1CCC(=O)O.
What is the InChIKey of 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The InChIKey is IHIHCKJRKYVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-10(2-3-12(16)17)14(11(7-15)13-8)6-9-4-5-18-9/h7,9H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid?
3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 174191417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).