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

C15H19N5O4 — CID 146504170

IUPACtert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCn1c(C=O)nc(C#N)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19N5O4/c1-15(2,3)24-14(23)20-6-9(7-20)17-13(22)12-10(5-16)18-11(8-21)19(12)4/h8-9H,6-7H2,1-4H3,(H,17,22)
InChIKeyCTNZLQYELLUQHQ-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.45
Rot. Bonds3

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

tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 146504170) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
PubChem CID146504170
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Nametert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
SMILESCn1c(C=O)nc(C#N)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19N5O4/c1-15(2,3)24-14(23)20-6-9(7-20)17-13(22)12-10(5-16)18-11(8-21)19(12)4/h8-9H,6-7H2,1-4H3,(H,17,22)
InChIKeyCTNZLQYELLUQHQ-UHFFFAOYSA-N
XLogP0.45
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(5-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 146504252
tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
CID 163713387
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 156745627
tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
CID 59504854
tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 171599537
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-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
CID 121209947
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
CID 168981904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate (CID 146504170) is tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate is Cn1c(C=O)nc(C#N)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is CTNZLQYELLUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-15(2,3)24-14(23)20-6-9(7-20)17-13(22)12-10(5-16)18-11(8-21)19(12)4/h8-9H,6-7H2,1-4H3,(H,17,22).
What are the key properties of tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 146504170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).