tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate

C12H18N2O3 — CID 130115488

IUPACtert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
SMILESCC(C)c1nc(C=O)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-8(2)10-13-9(7-15)6-14(10)11(16)17-12(3,4)5/h6-8H,1-5H3
InChIKeyKPLKWAUPMQHFMG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate

tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate (PubChem CID 130115488) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
PubChem CID130115488
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
SMILESCC(C)c1nc(C=O)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-8(2)10-13-9(7-15)6-14(10)11(16)17-12(3,4)5/h6-8H,1-5H3
InChIKeyKPLKWAUPMQHFMG-UHFFFAOYSA-N
XLogP2.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
CID 154232206
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
CID 123425899
tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 145146130
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 86646208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate (CID 130115488) is tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate is CC(C)c1nc(C=O)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate?
The InChIKey is KPLKWAUPMQHFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)10-13-9(7-15)6-14(10)11(16)17-12(3,4)5/h6-8H,1-5H3.
What are the key properties of tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate?
tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate is sourced from PubChem (CID 130115488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).