ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate

C21H23NO3 — CID 42599290

IUPACethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)c1ccccc1)N1CCC1
InChIInChI=1S/C21H23NO3/c1-2-25-20(24)21(22-14-9-15-22,16-17-10-5-3-6-11-17)19(23)18-12-7-4-8-13-18/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyGIFQXIVZSJTCED-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.12
Rot. Bonds7

About ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate

ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate (PubChem CID 42599290) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate
PubChem CID42599290
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)c1ccccc1)N1CCC1
InChIInChI=1S/C21H23NO3/c1-2-25-20(24)21(22-14-9-15-22,16-17-10-5-3-6-11-17)19(23)18-12-7-4-8-13-18/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyGIFQXIVZSJTCED-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate (CID 42599290) is ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)(C(=O)c1ccccc1)N1CCC1.
What is the InChIKey of ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate?
The InChIKey is GIFQXIVZSJTCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-25-20(24)21(22-14-9-15-22,16-17-10-5-3-6-11-17)19(23)18-12-7-4-8-13-18/h3-8,10-13H,2,9,14-16H2,1H3.
What are the key properties of ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate?
ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate has a molecular weight of 337.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 42599290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).