[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate

C17H15Cl2NO2 — CID 71516067

IUPAC[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
SMILESO=C(O[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t16-/m1/s1
InChIKeyXXXHDRXZALCTPU-MRXNPFEDSA-N
MW336.22 g/mol
LogP4.11
Rot. Bonds4

About [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate

[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate (PubChem CID 71516067) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate.

Molecular Properties

Compound Name[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
PubChem CID71516067
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
SMILESO=C(O[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t16-/m1/s1
InChIKeyXXXHDRXZALCTPU-MRXNPFEDSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(R)-azetidin-3-yl-(4-chlorophenyl)methyl] benzoate;hydrochloride
CID 71516328
3-[(R)-(3,4-dichlorophenyl)-phenylmethoxymethyl]azetidine
CID 71516267
3-[(3,4-dichlorophenoxy)-(3,4-dichlorophenyl)methyl]azetidine
CID 78094523
3-[(R)-(3,4-dichlorophenyl)-(3-methylphenoxy)methyl]azetidine
CID 71516269
3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine;hydrochloride
CID 86722613
(S)-azetidin-3-yl-(3,4-dichlorophenyl)methanol;hydrochloride
CID 71515954
3-[(R)-(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71516398
[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate
CID 164838336
3-[(R)-(4-chloro-3-fluorophenyl)-(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 71515620
3-[(S)-(4-chloro-3-fluorophenyl)-ethoxymethyl]azetidine
CID 71516473
3-[(R)-(4-chloro-3-fluorophenyl)-[2-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71515688
3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride
CID 71515548

Frequently Asked Questions

What is the IUPAC name of [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The IUPAC name of [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate (CID 71516067) is [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate.
What is the SMILES notation for [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The canonical SMILES for [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate is O=C(O[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1.
What is the InChIKey of [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The InChIKey is XXXHDRXZALCTPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t16-/m1/s1.
What are the key properties of [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate has a molecular weight of 336.22 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate is sourced from PubChem (CID 71516067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).