methyl 2-(azetidin-3-yloxymethyl)benzoate

C12H15NO3 — CID 53410594

IUPACmethyl 2-(azetidin-3-yloxymethyl)benzoate
SMILESCOC(=O)c1ccccc1COC1CNC1
InChIInChI=1S/C12H15NO3/c1-15-12(14)11-5-3-2-4-9(11)8-16-10-6-13-7-10/h2-5,10,13H,6-8H2,1H3
InChIKeyMTTUSJYUUJNMRJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-(azetidin-3-yloxymethyl)benzoate

methyl 2-(azetidin-3-yloxymethyl)benzoate (PubChem CID 53410594) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-(azetidin-3-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-yloxymethyl)benzoate
PubChem CID53410594
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-(azetidin-3-yloxymethyl)benzoate
SMILESCOC(=O)c1ccccc1COC1CNC1
InChIInChI=1S/C12H15NO3/c1-15-12(14)11-5-3-2-4-9(11)8-16-10-6-13-7-10/h2-5,10,13H,6-8H2,1H3
InChIKeyMTTUSJYUUJNMRJ-UHFFFAOYSA-N
XLogP0.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-3-yloxymethyl)benzamide
CID 63106815
methyl 2-(oxan-4-yloxymethyl)benzoate
CID 81434511
methyl 2-[(3-ethylcyclohexyl)oxymethyl]benzoate
CID 82976185
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
methyl 2-(piperidin-3-ylmethoxymethyl)benzoate;hydrochloride
CID 56831193
methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
CID 141166082
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-piperidin-4-ylethoxymethyl)benzoate
CID 53410600
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-yloxymethyl)benzoate?
The IUPAC name of methyl 2-(azetidin-3-yloxymethyl)benzoate (CID 53410594) is methyl 2-(azetidin-3-yloxymethyl)benzoate.
What is the SMILES notation for methyl 2-(azetidin-3-yloxymethyl)benzoate?
The canonical SMILES for methyl 2-(azetidin-3-yloxymethyl)benzoate is COC(=O)c1ccccc1COC1CNC1.
What is the InChIKey of methyl 2-(azetidin-3-yloxymethyl)benzoate?
The InChIKey is MTTUSJYUUJNMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)11-5-3-2-4-9(11)8-16-10-6-13-7-10/h2-5,10,13H,6-8H2,1H3.
What are the key properties of methyl 2-(azetidin-3-yloxymethyl)benzoate?
methyl 2-(azetidin-3-yloxymethyl)benzoate has a molecular weight of 221.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-yloxymethyl)benzoate is sourced from PubChem (CID 53410594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).