ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate

C13H19N3O2 — CID 103097490

IUPACethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)c1cn2cc(C(C)CC)nc2n1C
InChIInChI=1S/C13H19N3O2/c1-5-9(3)10-7-16-8-11(12(17)18-6-2)15(4)13(16)14-10/h7-9H,5-6H2,1-4H3
InChIKeyQBXYUVVKBFVJPB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate

ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate (PubChem CID 103097490) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate
PubChem CID103097490
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)c1cn2cc(C(C)CC)nc2n1C
InChIInChI=1S/C13H19N3O2/c1-5-9(3)10-7-16-8-11(12(17)18-6-2)15(4)13(16)14-10/h7-9H,5-6H2,1-4H3
InChIKeyQBXYUVVKBFVJPB-UHFFFAOYSA-N
XLogP2.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chlorophenyl)-7-methylimidazo[1,2-a]imidazole-6-carboxylate
CID 103097484
ethyl 2-(5-ethylthiophen-2-yl)-7-methylimidazo[1,2-a]imidazole-6-carboxylate
CID 103097479
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate
CID 14913409
ethyl 5-amino-4-fluoro-1-methylimidazole-2-carboxylate
CID 71743160
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 2-(fluoromethyl)pyrazole-3-carboxylate
CID 140995866
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 2-[(2S)-1-aminopropan-2-yl]pyrazole-3-carboxylate;hydrochloride
CID 121293307
ethyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 114612614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate?
The IUPAC name of ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate (CID 103097490) is ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate.
What is the SMILES notation for ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate?
The canonical SMILES for ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate is CCOC(=O)c1cn2cc(C(C)CC)nc2n1C.
What is the InChIKey of ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate?
The InChIKey is QBXYUVVKBFVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-9(3)10-7-16-8-11(12(17)18-6-2)15(4)13(16)14-10/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate?
ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-yl-7-methylimidazo[1,2-a]imidazole-6-carboxylate is sourced from PubChem (CID 103097490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).