tert-butyl 2-(2-oxoazetidin-1-yl)benzoate

C14H17NO3 — CID 13400014

IUPACtert-butyl 2-(2-oxoazetidin-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1N1CCC1=O
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)10-6-4-5-7-11(10)15-9-8-12(15)16/h4-7H,8-9H2,1-3H3
InChIKeyMPXGEVVAJRUNAB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl 2-(2-oxoazetidin-1-yl)benzoate

tert-butyl 2-(2-oxoazetidin-1-yl)benzoate (PubChem CID 13400014) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 2-(2-oxoazetidin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxoazetidin-1-yl)benzoate
PubChem CID13400014
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 2-(2-oxoazetidin-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1N1CCC1=O
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)10-6-4-5-7-11(10)15-9-8-12(15)16/h4-7H,8-9H2,1-3H3
InChIKeyMPXGEVVAJRUNAB-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxoazetidin-1-yl)benzoate?
The IUPAC name of tert-butyl 2-(2-oxoazetidin-1-yl)benzoate (CID 13400014) is tert-butyl 2-(2-oxoazetidin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(2-oxoazetidin-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-(2-oxoazetidin-1-yl)benzoate is CC(C)(C)OC(=O)c1ccccc1N1CCC1=O.
What is the InChIKey of tert-butyl 2-(2-oxoazetidin-1-yl)benzoate?
The InChIKey is MPXGEVVAJRUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)10-6-4-5-7-11(10)15-9-8-12(15)16/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-oxoazetidin-1-yl)benzoate?
tert-butyl 2-(2-oxoazetidin-1-yl)benzoate has a molecular weight of 247.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxoazetidin-1-yl)benzoate is sourced from PubChem (CID 13400014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).