tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate

C15H18N2O3 — CID 90344395

IUPACtert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C#Cc2ccccn2)C1
InChIInChI=1S/C15H18N2O3/c1-14(2,3)20-13(18)17-10-15(19,11-17)8-7-12-6-4-5-9-16-12/h4-6,9,19H,10-11H2,1-3H3
InChIKeyFECILZNGOUBUBZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.41
Rot. Bonds

About tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate (PubChem CID 90344395) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
PubChem CID90344395
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C#Cc2ccccn2)C1
InChIInChI=1S/C15H18N2O3/c1-14(2,3)20-13(18)17-10-15(19,11-17)8-7-12-6-4-5-9-16-12/h4-6,9,19H,10-11H2,1-3H3
InChIKeyFECILZNGOUBUBZ-UHFFFAOYSA-N
XLogP1.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807
tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352803
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
CID 154719080
3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid
CID 90344373
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate (CID 90344395) is tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C#Cc2ccccn2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate?
The InChIKey is FECILZNGOUBUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-14(2,3)20-13(18)17-10-15(19,11-17)8-7-12-6-4-5-9-16-12/h4-6,9,19H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate is sourced from PubChem (CID 90344395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).