tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

C13H21N3O4 — CID 545274

IUPACtert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H21N3O4/c1-12(2,3)19-10(17)15-9-7-16(8-14-9)11(18)20-13(4,5)6/h7-8H,1-6H3,(H,15,17)
InChIKeyLSQGDPIVORJIQJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (PubChem CID 545274) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
PubChem CID545274
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H21N3O4/c1-12(2,3)19-10(17)15-9-7-16(8-14-9)11(18)20-13(4,5)6/h7-8H,1-6H3,(H,15,17)
InChIKeyLSQGDPIVORJIQJ-UHFFFAOYSA-N
XLogP3.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 1H-imidazole-1-carboxylate
CID 521262
4-(((1,1-Dimethylethoxy)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxylic acid
CID 2757226
tert-butyl N-(1-methyl-1H-imidazol-5-yl)carbamate
CID 545436
tert-butyl N-(1H-imidazol-4-yl)carbamate
CID 558020
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
tert-butyl N-[(1H-imidazol-2-yl)methyl]carbamate
CID 18670478
N-Boc-imidazole-4-boronic acid pinacol ester
CID 44557751
tert-butyl 2-amino-1H-imidazole-1-carboxylate
CID 57440768
Tert-butyl 4-bromo-1H-imidazole-1-carboxylate
CID 72214430
tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
CID 86684610
ethyl (2-(2-methyl-1H-imidazol-1-yl)ethyl)carbamate
CID 52992830
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (CID 545274) is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The InChIKey is LSQGDPIVORJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-12(2,3)19-10(17)15-9-7-16(8-14-9)11(18)20-13(4,5)6/h7-8H,1-6H3,(H,15,17).
What are the key properties of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is sourced from PubChem (CID 545274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).