tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate

C16H23N3O4 — CID 163713387

IUPACtert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
SMILESCc1nc(C=O)n(C)c1C(=O)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O4/c1-10-14(18(5)13(9-20)17-10)12(21)6-11-7-19(8-11)15(22)23-16(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyKLEWCCUGCFZQKB-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 163713387) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
PubChem CID163713387
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate
SMILESCc1nc(C=O)n(C)c1C(=O)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O4/c1-10-14(18(5)13(9-20)17-10)12(21)6-11-7-19(8-11)15(22)23-16(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyKLEWCCUGCFZQKB-UHFFFAOYSA-N
XLogP1.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
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-ethyl-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 146504252
tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 146504170
tert-butyl 3-(2-oxopent-4-ynyl)azetidine-1-carboxylate
CID 165464533
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl 3-(2-oxohex-5-ynyl)azetidine-1-carboxylate
CID 165467906
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate (CID 163713387) is tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate is Cc1nc(C=O)n(C)c1C(=O)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is KLEWCCUGCFZQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-14(18(5)13(9-20)17-10)12(21)6-11-7-19(8-11)15(22)23-16(2,3)4/h9,11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-formyl-3,5-dimethylimidazol-4-yl)-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 163713387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).