tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate

C13H16N2O3 — CID 146050197

IUPACtert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate
SMILESC#Cc1ncoc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H16N2O3/c1-5-10-11(17-8-14-10)9-6-15(7-9)12(16)18-13(2,3)4/h1,8-9H,6-7H2,2-4H3
InChIKeyXDUIHRCQANQIKZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate

tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate (PubChem CID 146050197) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate
PubChem CID146050197
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nametert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate
SMILESC#Cc1ncoc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H16N2O3/c1-5-10-11(17-8-14-10)9-6-15(7-9)12(16)18-13(2,3)4/h1,8-9H,6-7H2,2-4H3
InChIKeyXDUIHRCQANQIKZ-UHFFFAOYSA-N
XLogP1.99
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[[2,2-difluoroethyl(methyl)amino]methyl]-1,3-oxazol-5-yl]azetidine-1-carboxylate
CID 167772817
tert-butyl 3-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-oxazol-5-yl]azetidine-1-carboxylate
CID 167902171
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 74788389
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
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-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate (CID 146050197) is tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate is C#Cc1ncoc1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate?
The InChIKey is XDUIHRCQANQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-10-11(17-8-14-10)9-6-15(7-9)12(16)18-13(2,3)4/h1,8-9H,6-7H2,2-4H3.
What are the key properties of tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 146050197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).