tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate

C28H27N3O3 — CID 154232206

IUPACtert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-27(2,3)34-26(33)31-19-24(20-32)29-25(31)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H,29,30)
InChIKeyGZTFRWMJYSNFIG-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate

tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate (PubChem CID 154232206) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
PubChem CID154232206
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nametert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-27(2,3)34-26(33)31-19-24(20-32)29-25(31)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H,29,30)
InChIKeyGZTFRWMJYSNFIG-UHFFFAOYSA-N
XLogP5.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate 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

tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
CID 130115488
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035
tert-butyl 3-(1-hydroxy-1-phenylethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 101385624
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 122480763
tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
CID 11515617
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 5-[hydroxy(diphenyl)methyl]-3-propan-2-ylimidazolidine-1-carboxylate
CID 5231720
4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 141284239
tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
CID 173419124
tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
CID 135002568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate (CID 154232206) is tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=O)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate?
The InChIKey is GZTFRWMJYSNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-27(2,3)34-26(33)31-19-24(20-32)29-25(31)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate?
tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate is sourced from PubChem (CID 154232206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).