ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate

C17H26N4O4 — CID 161241264

IUPACethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)c(C)n1.CCOC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C10H16N2O2.C7H10N2O2/c1-5-14-10(13)9-6-12(7(2)3)8(4)11-9;1-3-11-7(10)6-4-8-5(2)9-6/h6-7H,5H2,1-4H3;4H,3H2,1-2H3,(H,8,9)
InChIKeyVAAOZGJJYBNLDK-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate

ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 161241264) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate
PubChem CID161241264
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nameethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)c(C)n1.CCOC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C10H16N2O2.C7H10N2O2/c1-5-14-10(13)9-6-12(7(2)3)8(4)11-9;1-3-11-7(10)6-4-8-5(2)9-6/h6-7H,5H2,1-4H3;4H,3H2,1-2H3,(H,8,9)
InChIKeyVAAOZGJJYBNLDK-UHFFFAOYSA-N
XLogP2.84
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
CID 140986340
ethyl 2-propyl-1H-imidazole-5-carboxylate
CID 10607505
ethyl 2-amino-1H-imidazole-5-carboxylate;ethyl 7-oxo-6,8-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylate
CID 158152323
ethyl 2-sulfamoyl-1H-imidazole-5-carboxylate
CID 58344441
ethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 142922721
ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
CID 139652055
ethyl 2-propan-2-yltriazole-4-carboxylate
CID 58356328
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
ethyl N-[(2R)-4-methyl-1-[(2-methyl-1H-imidazole-5-carbonyl)amino]pentan-2-yl]carbamate
CID 97029173
ethyl 1-[(1S)-1-cyclobutylethyl]-2-ethylimidazole-4-carboxylate
CID 175860990
ethyl 1-[(1R)-1-cyclobutylethyl]-2-ethylimidazole-4-carboxylate
CID 175860972
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate (CID 161241264) is ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate is CCOC(=O)c1cn(C(C)C)c(C)n1.CCOC(=O)c1cnc(C)[nH]1.
What is the InChIKey of ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is VAAOZGJJYBNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C7H10N2O2/c1-5-14-10(13)9-6-12(7(2)3)8(4)11-9;1-3-11-7(10)6-4-8-5(2)9-6/h6-7H,5H2,1-4H3;4H,3H2,1-2H3,(H,8,9).
What are the key properties of ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate?
ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 161241264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).