tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate

C19H25NO5 — CID 15748060

IUPACtert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(=O)CCC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)12-16(21)10-9-15-11-17(22)20(15)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyYIVARRIYNBOCEI-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.80
Rot. Bonds8

About tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate

tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate (PubChem CID 15748060) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
PubChem CID15748060
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(=O)CCC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)12-16(21)10-9-15-11-17(22)20(15)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyYIVARRIYNBOCEI-UHFFFAOYSA-N
XLogP2.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The IUPAC name of tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate (CID 15748060) is tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate.
What is the SMILES notation for tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The canonical SMILES for tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate is CC(C)(C)OC(=O)CC(=O)CCC1CC(=O)N1OCc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The InChIKey is YIVARRIYNBOCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)12-16(21)10-9-15-11-17(22)20(15)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate has a molecular weight of 347.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate is sourced from PubChem (CID 15748060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).