methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride

C11H13ClFNO2 — CID 155821092

IUPACmethyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(C2(F)CNC2)c1.Cl
InChIInChI=1S/C11H12FNO2.ClH/c1-15-10(14)8-3-2-4-9(5-8)11(12)6-13-7-11;/h2-5,13H,6-7H2,1H3;1H
InChIKeyBAEWEKDJXMYUBU-UHFFFAOYSA-N
MW245.68 g/mol
LogP1.66
Rot. Bonds2

About methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride

methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride (PubChem CID 155821092) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
PubChem CID155821092
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(C2(F)CNC2)c1.Cl
InChIInChI=1S/C11H12FNO2.ClH/c1-15-10(14)8-3-2-4-9(5-8)11(12)6-13-7-11;/h2-5,13H,6-7H2,1H3;1H
InChIKeyBAEWEKDJXMYUBU-UHFFFAOYSA-N
XLogP1.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoroazetidin-3-yl)benzoic acid
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methyl 3-[1-(methylamino)cyclopropyl]benzoate
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CID 70265363
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CID 159558349
methyl 3-(2-trimethylsilyloxiran-2-yl)benzoate
CID 19767815
1-[3-(3-fluoropiperidin-3-yl)phenyl]ethanone
CID 105477579
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate
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CID 521184

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride?
The IUPAC name of methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride (CID 155821092) is methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride?
The canonical SMILES for methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride is COC(=O)c1cccc(C2(F)CNC2)c1.Cl.
What is the InChIKey of methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride?
The InChIKey is BAEWEKDJXMYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2.ClH/c1-15-10(14)8-3-2-4-9(5-8)11(12)6-13-7-11;/h2-5,13H,6-7H2,1H3;1H.
What are the key properties of methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride?
methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride has a molecular weight of 245.68 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride is sourced from PubChem (CID 155821092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).