1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

C12H14N4O5 — CID 107498278

IUPAC1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCCOC(=O)c1coc(NCCn2cnc(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O5/c1-2-20-11(19)9-6-21-12(15-9)13-3-4-16-5-8(10(17)18)14-7-16/h5-7H,2-4H2,1H3,(H,13,15)(H,17,18)
InChIKeyISIHWJHXEQLTHC-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.86
Rot. Bonds7

About 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498278) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498278
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCCOC(=O)c1coc(NCCn2cnc(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O5/c1-2-20-11(19)9-6-21-12(15-9)13-3-4-16-5-8(10(17)18)14-7-16/h5-7H,2-4H2,1H3,(H,13,15)(H,17,18)
InChIKeyISIHWJHXEQLTHC-UHFFFAOYSA-N
XLogP0.86
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(2-butoxyethylamino)-1,3-oxazole-4-carboxylate
CID 113377237
ethyl 2-(2-pyridin-4-ylethylamino)-1,3-oxazole-4-carboxylate
CID 113377147
ethyl 1-[2-[(6-cyano-2-methylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate
CID 126836734
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
CID 113490540
ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate
CID 113377151
ethyl 2-(3-methylbut-2-enylamino)-1,3-oxazole-4-carboxylate
CID 106189842
ethyl 2-(furan-2-ylmethylamino)-1,3-oxazole-4-carboxylate
CID 113377062
ethyl 2-[(1-methylpyrazol-4-yl)amino]-1,3-oxazole-4-carboxylate
CID 113377129
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498453
ethyl 2-[(2-methyl-2-methylsulfonylpropyl)amino]-1,3-oxazole-4-carboxylate
CID 113377340

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498278) is 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is CCOC(=O)c1coc(NCCn2cnc(C(=O)O)c2)n1.
What is the InChIKey of 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is ISIHWJHXEQLTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-2-20-11(19)9-6-21-12(15-9)13-3-4-16-5-8(10(17)18)14-7-16/h5-7H,2-4H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethoxycarbonyl-1,3-oxazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).