ethyl 5-tert-butyl-1H-imidazole-4-carboxylate

C10H16N2O2 — CID 21031490

IUPACethyl 5-tert-butyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-14-9(13)7-8(10(2,3)4)12-6-11-7/h6H,5H2,1-4H3,(H,11,12)
InChIKeyZWLWFCKNFSOIEA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds2

About ethyl 5-tert-butyl-1H-imidazole-4-carboxylate

ethyl 5-tert-butyl-1H-imidazole-4-carboxylate (PubChem CID 21031490) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1H-imidazole-4-carboxylate
PubChem CID21031490
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 5-tert-butyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-14-9(13)7-8(10(2,3)4)12-6-11-7/h6H,5H2,1-4H3,(H,11,12)
InChIKeyZWLWFCKNFSOIEA-UHFFFAOYSA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 4-(pentylamino)-1H-imidazole-5-carboxylate
CID 68604330
ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
CID 14490480

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1H-imidazole-4-carboxylate (CID 21031490) is ethyl 5-tert-butyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc[nH]c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1H-imidazole-4-carboxylate?
The InChIKey is ZWLWFCKNFSOIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-14-9(13)7-8(10(2,3)4)12-6-11-7/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of ethyl 5-tert-butyl-1H-imidazole-4-carboxylate?
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 21031490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).