[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride

C17H17Cl2NO2 — CID 71516328

IUPAC[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride
SMILESCl.O=C(O[C@@H](c1ccc(Cl)cc1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H16ClNO2.ClH/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13;/h1-9,14,16,19H,10-11H2;1H/t16-;/m0./s1
InChIKeyOMARUGKCBCLLBE-NTISSMGPSA-N
MW338.23 g/mol
LogP3.88
Rot. Bonds4

About [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride

[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride (PubChem CID 71516328) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride
PubChem CID71516328
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Name[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride
SMILESCl.O=C(O[C@@H](c1ccc(Cl)cc1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H16ClNO2.ClH/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13;/h1-9,14,16,19H,10-11H2;1H/t16-;/m0./s1
InChIKeyOMARUGKCBCLLBE-NTISSMGPSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
CID 71516067
3-[(R)-(4-chlorophenyl)-methoxymethyl]azetidine
CID 71516194
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
CID 174613743
3-[(R)-(4-chloro-3-fluorophenyl)-(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 71515620
[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
CID 57380249
3-[(4-chlorophenyl)-phenylmethoxy]azetidine
CID 131865154
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418

Frequently Asked Questions

What is the IUPAC name of [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride?
The IUPAC name of [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride (CID 71516328) is [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride.
What is the SMILES notation for [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride?
The canonical SMILES for [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride is Cl.O=C(O[C@@H](c1ccc(Cl)cc1)C1CNC1)c1ccccc1.
What is the InChIKey of [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride?
The InChIKey is OMARUGKCBCLLBE-NTISSMGPSA-N. The full InChI is InChI=1S/C17H16ClNO2.ClH/c18-15-8-6-12(7-9-15)16(14-10-19-11-14)21-17(20)13-4-2-1-3-5-13;/h1-9,14,16,19H,10-11H2;1H/t16-;/m0./s1.
What are the key properties of [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride?
[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride has a molecular weight of 338.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride is sourced from PubChem (CID 71516328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).