benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate

C16H20N2O2 — CID 142503574

IUPACbenzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(C(C)(C)C)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-13(18-15(17-11)16(2,3)4)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,18)
InChIKeyDSUZVCRMLOXHMK-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.37
Rot. Bonds3

About benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate

benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 142503574) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
PubChem CID142503574
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namebenzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(C(C)(C)C)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-13(18-15(17-11)16(2,3)4)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,18)
InChIKeyDSUZVCRMLOXHMK-UHFFFAOYSA-N
XLogP3.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
CID 102250552
2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate
CID 70168955
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
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dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1,3-oxazole-4-carboxylate
CID 139763000
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
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dibenzyl 5-methyltriazole-2,4-dicarboxylate
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CID 121281539

Frequently Asked Questions

What is the IUPAC name of benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate (CID 142503574) is benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate is Cc1[nH]c(C(C)(C)C)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is DSUZVCRMLOXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-13(18-15(17-11)16(2,3)4)14(19)20-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,18).
What are the key properties of benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate?
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 142503574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).