ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate

C12H16N2O4 — CID 166074623

IUPACethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C=O)n1C[C@@H]1CCO1
InChIInChI=1S/C12H16N2O4/c1-3-17-12(16)11-8(2)13-10(7-15)14(11)6-9-4-5-18-9/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyYBVWBVWNBQOXCS-VIFPVBQESA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds5

About ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate

ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate (PubChem CID 166074623) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
PubChem CID166074623
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C=O)n1C[C@@H]1CCO1
InChIInChI=1S/C12H16N2O4/c1-3-17-12(16)11-8(2)13-10(7-15)14(11)6-9-4-5-18-9/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyYBVWBVWNBQOXCS-VIFPVBQESA-N
XLogP0.97
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 174191410
3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
CID 174191417
ethyl 2-formyl-5-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 166074597
2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid
CID 174191351
ethyl (E)-2-fluoro-3-[2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
CID 171612387
ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517410
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate
CID 162517419
ethyl (4R)-6-[[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30010266
ethyl 4-methyl-2-[[(2S)-oxolan-2-yl]methyl-propanoylamino]-1,3-thiazole-5-carboxylate
CID 51852810
ethyl 5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylate
CID 166249437
ethyl 6-acetylimino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate (CID 166074623) is ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate is CCOC(=O)c1c(C)nc(C=O)n1C[C@@H]1CCO1.
What is the InChIKey of ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate?
The InChIKey is YBVWBVWNBQOXCS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-17-12(16)11-8(2)13-10(7-15)14(11)6-9-4-5-18-9/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate?
ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 166074623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).