tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate

C16H24N4O4 — CID 146504252

IUPACtert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCCc1nc(C=O)n(C)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N4O4/c1-6-11-13(19(5)12(9-21)18-11)14(22)17-10-7-20(8-10)15(23)24-16(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,22)
InChIKeyRODTXHMEUJMHJG-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.14
Rot. Bonds4

About tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 146504252) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
PubChem CID146504252
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCCc1nc(C=O)n(C)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N4O4/c1-6-11-13(19(5)12(9-21)18-11)14(22)17-10-7-20(8-10)15(23)24-16(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,22)
InChIKeyRODTXHMEUJMHJG-UHFFFAOYSA-N
XLogP1.14
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 146504170
tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
CID 163713387
tert-butyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 156745627
tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466951
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl (9R,13R)-4-ethyl-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596360
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329
tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 154870853
tert-butyl 3-(4,5-diethyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 102970103
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate (CID 146504252) is tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate is CCc1nc(C=O)n(C)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is RODTXHMEUJMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-6-11-13(19(5)12(9-21)18-11)14(22)17-10-7-20(8-10)15(23)24-16(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,22).
What are the key properties of tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 146504252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).