methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate

C11H12FNO2 — CID 131550925

IUPACmethyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1[C@@H]1CCN1
InChIInChI=1S/C11H12FNO2/c1-15-11(14)9-6-7(12)2-3-8(9)10-4-5-13-10/h2-3,6,10,13H,4-5H2,1H3/t10-/m0/s1
InChIKeyJEVFWOSPNZUQKT-JTQLQIEISA-N
MW209.22 g/mol
LogP1.65
Rot. Bonds2

About methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate

methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate (PubChem CID 131550925) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
PubChem CID131550925
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Namemethyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1[C@@H]1CCN1
InChIInChI=1S/C11H12FNO2/c1-15-11(14)9-6-7(12)2-3-8(9)10-4-5-13-10/h2-3,6,10,13H,4-5H2,1H3/t10-/m0/s1
InChIKeyJEVFWOSPNZUQKT-JTQLQIEISA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate (CID 131550925) is methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1[C@@H]1CCN1.
What is the InChIKey of methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate?
The InChIKey is JEVFWOSPNZUQKT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12FNO2/c1-15-11(14)9-6-7(12)2-3-8(9)10-4-5-13-10/h2-3,6,10,13H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate?
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate has a molecular weight of 209.22 g/mol, XLogP of 1.65, 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]-5-fluorobenzoate is sourced from PubChem (CID 131550925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).