3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid

C13H14ClNO4 — CID 146171644

IUPAC3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1Cl)NC1CCC1
InChIInChI=1S/C13H14ClNO4/c14-10-6-8(13(17)18)4-5-11(10)19-7-12(16)15-9-2-1-3-9/h4-6,9H,1-3,7H2,(H,15,16)(H,17,18)
InChIKeyTVMVGJQYSDFDHS-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.09
Rot. Bonds5

About 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid

3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid (PubChem CID 146171644) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
PubChem CID146171644
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1Cl)NC1CCC1
InChIInChI=1S/C13H14ClNO4/c14-10-6-8(13(17)18)4-5-11(10)19-7-12(16)15-9-2-1-3-9/h4-6,9H,1-3,7H2,(H,15,16)(H,17,18)
InChIKeyTVMVGJQYSDFDHS-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
CID 45303918
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
N-cyclopentyl-2-(2,5-dichlorophenoxy)acetamide
CID 841562
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-cyclopropylacetamide
CID 63056850
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetamide
CID 112990888
2-(2,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119385688
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid (CID 146171644) is 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1Cl)NC1CCC1.
What is the InChIKey of 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is TVMVGJQYSDFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-6-8(13(17)18)4-5-11(10)19-7-12(16)15-9-2-1-3-9/h4-6,9H,1-3,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid?
3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 283.71 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 146171644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).