5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid

C12H12ClNO4 — CID 106500805

IUPAC5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCC2)ccc1Cl
InChIInChI=1S/C12H12ClNO4/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyYVZRPZKRVVGBHT-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.65
Rot. Bonds4

About 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid

5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid (PubChem CID 106500805) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
PubChem CID106500805
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCC2)ccc1Cl
InChIInChI=1S/C12H12ClNO4/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyYVZRPZKRVVGBHT-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
CID 7642694
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid (CID 106500805) is 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid is O=C(O)c1cc(OCC(=O)N2CCC2)ccc1Cl.
What is the InChIKey of 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid?
The InChIKey is YVZRPZKRVVGBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-10-3-2-8(6-9(10)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid?
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid is sourced from PubChem (CID 106500805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).