1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate

C12H16N2O6 — CID 58928819

IUPAC1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
SMILESCOC(=O)c1ncn(C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-11(17)14-6-13-7(9(15)18-4)8(14)10(16)19-5/h6H,1-5H3
InChIKeyHRFCIMHHFJAPCE-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.24
Rot. Bonds2

About 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate

1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate (PubChem CID 58928819) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
PubChem CID58928819
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
SMILESCOC(=O)c1ncn(C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C12H16N2O6/c1-12(2,3)20-11(17)14-6-13-7(9(15)18-4)8(14)10(16)19-5/h6H,1-5H3
InChIKeyHRFCIMHHFJAPCE-UHFFFAOYSA-N
XLogP1.24
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-methylimidazole-4,5-dicarboxylate;ethane
CID 143864925
5-amino-1-methoxycarbonylimidazole-4-carboxylic acid
CID 70335918
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
CID 139497955
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
CID 71762424
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
CID 24879572
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate (CID 58928819) is 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate is COC(=O)c1ncn(C(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate?
The InChIKey is HRFCIMHHFJAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(2,3)20-11(17)14-6-13-7(9(15)18-4)8(14)10(16)19-5/h6H,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate?
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate has a molecular weight of 284.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate is sourced from PubChem (CID 58928819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).