[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate

C17H16ClNO2 — CID 78094422

IUPAC[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate
SMILESO=C(OC(c1ccc(Cl)cc1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13/h1-9,14,16,19H,10-11H2
InChIKeyGIJCWXXZCNTEQX-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.46
Rot. Bonds4

About [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate

[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate (PubChem CID 78094422) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate.

Molecular Properties

Compound Name[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate
PubChem CID78094422
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate
SMILESO=C(OC(c1ccc(Cl)cc1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H16ClNO2/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13/h1-9,14,16,19H,10-11H2
InChIKeyGIJCWXXZCNTEQX-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate?
The IUPAC name of [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate (CID 78094422) is [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate.
What is the SMILES notation for [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate?
The canonical SMILES for [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate is O=C(OC(c1ccc(Cl)cc1)C1CNC1)c1ccccc1.
What is the InChIKey of [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate?
The InChIKey is GIJCWXXZCNTEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13/h1-9,14,16,19H,10-11H2.
What are the key properties of [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate?
[azetidin-3-yl-(4-chlorophenyl)methyl] benzoate has a molecular weight of 301.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [azetidin-3-yl-(4-chlorophenyl)methyl] benzoate is sourced from PubChem (CID 78094422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).