ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate

C14H24N2O2 — CID 3006267

IUPACethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)C)[nH]c1C(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-8-18-11(17)9-10(13(2,3)4)16-12(15-9)14(5,6)7/h8H2,1-7H3,(H,15,16)
InChIKeyBQERSPWUUNAEOK-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.18
Rot. Bonds2

About ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate

ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate (PubChem CID 3006267) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
PubChem CID3006267
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)C)[nH]c1C(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-8-18-11(17)9-10(13(2,3)4)16-12(15-9)14(5,6)7/h8H2,1-7H3,(H,15,16)
InChIKeyBQERSPWUUNAEOK-UHFFFAOYSA-N
XLogP3.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,5-ditert-butyl-1H-imidazole-4-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

Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
CID 10562026
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
ethyl 2,4-dimethyl-1H-imidazole-5-carboxylate
CID 318417
2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
CID 3011560
ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate
CID 125042010
ethyl 2-amino-4-ethyl-1H-imidazole-5-carboxylate
CID 137963877
ethyl 2,5-dicyclohexyl-1H-imidazole-4-carboxylate
CID 3006262
ethyl 2,5-dicyclopentyl-1H-imidazole-4-carboxylate
CID 3006264
ethyl 2,5-diisopropyl-1H-imidazole-4-carboxylate
CID 3006269
ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate
CID 171534341
Ethyl 2-amino-5-neopentyl-1H-imidazole-4-carboxylate
CID 168352883

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate (CID 3006267) is ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C(C)(C)C)[nH]c1C(C)(C)C.
What is the InChIKey of ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate?
The InChIKey is BQERSPWUUNAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-8-18-11(17)9-10(13(2,3)4)16-12(15-9)14(5,6)7/h8H2,1-7H3,(H,15,16).
What are the key properties of ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate?
ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 3006267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).