methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate

C13H15NO4 — CID 60743515

IUPACmethyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCC2)cc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)10-3-5-11(6-4-10)18-9-12(15)14-7-2-8-14/h3-6H,2,7-9H2,1H3
InChIKeyJIYIJKYTXHXVPX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds4

About methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate

methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 60743515) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
PubChem CID60743515
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCC2)cc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)10-3-5-11(6-4-10)18-9-12(15)14-7-2-8-14/h3-6H,2,7-9H2,1H3
InChIKeyJIYIJKYTXHXVPX-UHFFFAOYSA-N
XLogP1.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
1-(azetidin-1-yl)-2-[4-(methylamino)phenoxy]ethanone
CID 61026928
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate (CID 60743515) is methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCC2)cc1.
What is the InChIKey of methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is JIYIJKYTXHXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)10-3-5-11(6-4-10)18-9-12(15)14-7-2-8-14/h3-6H,2,7-9H2,1H3.
What are the key properties of methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate?
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 60743515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).