4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid

C11H12ClNO4 — CID 62900576

IUPAC4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1Cl)C(N)=O
InChIInChI=1S/C11H12ClNO4/c1-2-8(10(13)14)17-9-4-3-6(11(15)16)5-7(9)12/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyKNBUMJLCDRAOBJ-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.68
Rot. Bonds5

About 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid

4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid (PubChem CID 62900576) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
PubChem CID62900576
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)cc1Cl)C(N)=O
InChIInChI=1S/C11H12ClNO4/c1-2-8(10(13)14)17-9-4-3-6(11(15)16)5-7(9)12/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyKNBUMJLCDRAOBJ-UHFFFAOYSA-N
XLogP1.68
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
2-(2,5-dichlorophenoxy)butanamide
CID 62901251
2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
CID 115297987
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanamide
CID 63056882
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
2-[4-(N-hydroxy-C-methylcarbonimidoyl)-2-methoxyphenoxy]butanamide
CID 76976993
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid?
The IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid (CID 62900576) is 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid.
What is the SMILES notation for 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid?
The canonical SMILES for 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid is CCC(Oc1ccc(C(=O)O)cc1Cl)C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid?
The InChIKey is KNBUMJLCDRAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-8(10(13)14)17-9-4-3-6(11(15)16)5-7(9)12/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid?
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid is sourced from PubChem (CID 62900576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).