2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid

C12H12FNO4 — CID 107014105

IUPAC2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1OCC(=O)N1CCC1
InChIInChI=1S/C12H12FNO4/c13-8-3-1-4-9(11(8)12(16)17)18-7-10(15)14-5-2-6-14/h1,3-4H,2,5-7H2,(H,16,17)
InChIKeyLIBSQAHLWSBNMH-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.13
Rot. Bonds4

About 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid

2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid (PubChem CID 107014105) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
PubChem CID107014105
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1OCC(=O)N1CCC1
InChIInChI=1S/C12H12FNO4/c13-8-3-1-4-9(11(8)12(16)17)18-7-10(15)14-5-2-6-14/h1,3-4H,2,5-7H2,(H,16,17)
InChIKeyLIBSQAHLWSBNMH-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
2-fluoro-6-[2-(2-methylmorpholin-4-yl)-2-oxoethoxy]benzoic acid
CID 107014045
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-fluorophenoxy)acetate
CID 23885124
4-[2-(2-fluorophenoxy)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811892
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[2-(aminomethyl)-3-fluorophenoxy]-1-morpholin-4-ylethanone
CID 43609224
N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 110811893
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid (CID 107014105) is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1OCC(=O)N1CCC1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid?
The InChIKey is LIBSQAHLWSBNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-8-3-1-4-9(11(8)12(16)17)18-7-10(15)14-5-2-6-14/h1,3-4H,2,5-7H2,(H,16,17).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid?
2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid is sourced from PubChem (CID 107014105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).