methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride

C12H16ClNO2 — CID 138039820

IUPACmethyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)C1CNC1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)11(10-7-13-8-10)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H
InChIKeyVSTQVMSEZNUCDA-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.58
Rot. Bonds3

About methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride

methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride (PubChem CID 138039820) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride
PubChem CID138039820
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)C1CNC1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)11(10-7-13-8-10)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H
InChIKeyVSTQVMSEZNUCDA-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride?
The IUPAC name of methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride (CID 138039820) is methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride is COC(=O)C(c1ccccc1)C1CNC1.Cl.
What is the InChIKey of methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride?
The InChIKey is VSTQVMSEZNUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-15-12(14)11(10-7-13-8-10)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H.
What are the key properties of methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride?
methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-yl)-2-phenylacetate;hydrochloride is sourced from PubChem (CID 138039820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).