tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate

C16H24N4O5 — CID 42628378

IUPACtert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N4O5/c1-5-24-14(22)12-11(17-10-18-12)13(21)19-6-8-20(9-7-19)15(23)25-16(2,3)4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyNQBIGRVYAJQVTK-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate (PubChem CID 42628378) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
PubChem CID42628378
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N4O5/c1-5-24-14(22)12-11(17-10-18-12)13(21)19-6-8-20(9-7-19)15(23)25-16(2,3)4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyNQBIGRVYAJQVTK-UHFFFAOYSA-N
XLogP1.28
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate (CID 42628378) is tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is NQBIGRVYAJQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-5-24-14(22)12-11(17-10-18-12)13(21)19-6-8-20(9-7-19)15(23)25-16(2,3)4/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 42628378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).