tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate

C13H21NO3 — CID 155218805

IUPACtert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate
SMILESC#CCCN1CC(OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-5-6-7-14-8-11(9-14)16-10-12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyXUIYDJIOJQNUMC-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.05
Rot. Bonds5

About tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate

tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate (PubChem CID 155218805) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate
PubChem CID155218805
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate
SMILESC#CCCN1CC(OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-5-6-7-14-8-11(9-14)16-10-12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyXUIYDJIOJQNUMC-UHFFFAOYSA-N
XLogP1.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.05
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

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CID 123892094
tert-butyl 2-[(1R)-3-hydroxycyclopentyl]oxyacetate
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tert-butyl 2-[(3R)-pyrrolidin-3-yl]oxyacetate
CID 126620309
tert-butyl undec-10-ynoate
CID 134894992
tert-butyl oct-7-ynoate
CID 162776482
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid
CID 130804536
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
tert-butyl 2-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]oxyacetate
CID 140638339
tert-butyl 2-[[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]oxy]acetate
CID 129410152
tert-butyl 4-but-3-ynoxycyclohexane-1-carboxylate
CID 176906275
tert-butyl 3-oxohept-6-ynoate
CID 121216833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate (CID 155218805) is tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate is C#CCCN1CC(OCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate?
The InChIKey is XUIYDJIOJQNUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-14-8-11(9-14)16-10-12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate?
tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate has a molecular weight of 239.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-but-3-ynylazetidin-3-yl)oxyacetate is sourced from PubChem (CID 155218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).