(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate

C21H25NO2 — CID 101031075

IUPAC(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC2(C)CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO2/c1-3-17-9-11-19(12-10-17)20(23)24-16-21(2)14-22(15-21)13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3
InChIKeyCJAPSYBXGOGSQA-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.93
Rot. Bonds6

About (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate

(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate (PubChem CID 101031075) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate.

Molecular Properties

Compound Name(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
PubChem CID101031075
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC2(C)CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO2/c1-3-17-9-11-19(12-10-17)20(23)24-16-21(2)14-22(15-21)13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3
InChIKeyCJAPSYBXGOGSQA-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate?
The IUPAC name of (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate (CID 101031075) is (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate.
What is the SMILES notation for (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate?
The canonical SMILES for (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate is CCc1ccc(C(=O)OCC2(C)CN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate?
The InChIKey is CJAPSYBXGOGSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-17-9-11-19(12-10-17)20(23)24-16-21(2)14-22(15-21)13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3.
What are the key properties of (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate?
(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate has a molecular weight of 323.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate is sourced from PubChem (CID 101031075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).