methyl 2-(azetidin-1-yl)benzoate

C11H13NO2 — CID 131095388

IUPACmethyl 2-(azetidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCC1
InChIInChI=1S/C11H13NO2/c1-14-11(13)9-5-2-3-6-10(9)12-7-4-8-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyVZARNXLXQJJKHT-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.68
Rot. Bonds2

About methyl 2-(azetidin-1-yl)benzoate

methyl 2-(azetidin-1-yl)benzoate (PubChem CID 131095388) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-(azetidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(azetidin-1-yl)benzoate
PubChem CID131095388
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-(azetidin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCC1
InChIInChI=1S/C11H13NO2/c1-14-11(13)9-5-2-3-6-10(9)12-7-4-8-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyVZARNXLXQJJKHT-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
CID 113110433
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432
1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-1-yl)benzoate?
The IUPAC name of methyl 2-(azetidin-1-yl)benzoate (CID 131095388) is methyl 2-(azetidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(azetidin-1-yl)benzoate?
The canonical SMILES for methyl 2-(azetidin-1-yl)benzoate is COC(=O)c1ccccc1N1CCC1.
What is the InChIKey of methyl 2-(azetidin-1-yl)benzoate?
The InChIKey is VZARNXLXQJJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)9-5-2-3-6-10(9)12-7-4-8-12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 2-(azetidin-1-yl)benzoate?
methyl 2-(azetidin-1-yl)benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-1-yl)benzoate is sourced from PubChem (CID 131095388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).