methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride

C11H14ClNO2 — CID 171196927

IUPACmethyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H]1CCN1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)9-5-3-2-4-8(9)10-6-7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1
InChIKeyFAHOAYAYGRJXQR-PPHPATTJSA-N
MW227.69 g/mol
LogP1.93
Rot. Bonds2

About methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride

methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride (PubChem CID 171196927) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
PubChem CID171196927
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H]1CCN1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)9-5-3-2-4-8(9)10-6-7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1
InChIKeyFAHOAYAYGRJXQR-PPHPATTJSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromopyrrolidin-2-yl)benzoate
CID 156768354
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
CID 170783331
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(1,2,3,4,4a,5,6,7-octahydroquinazolin-4-yl)benzoate
CID 118695739
(2R)-2-(2-methoxyphenyl)azetidine
CID 92670019
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-[(2R)-pyrrolidin-2-yl]pyridine-4-carboxylate
CID 131277103
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride (CID 171196927) is methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride is COC(=O)c1ccccc1[C@@H]1CCN1.Cl.
What is the InChIKey of methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride?
The InChIKey is FAHOAYAYGRJXQR-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-14-11(13)9-5-3-2-4-8(9)10-6-7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride?
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 171196927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).