2-(4-amino-2-chlorobenzoyl)oxybutanoic acid

C11H12ClNO4 — CID 64662601

IUPAC2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1ccc(N)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-2-9(10(14)15)17-11(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15)
InChIKeyIIUSILYAYNIOFB-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid

2-(4-amino-2-chlorobenzoyl)oxybutanoic acid (PubChem CID 64662601) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
PubChem CID64662601
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1ccc(N)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-2-9(10(14)15)17-11(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15)
InChIKeyIIUSILYAYNIOFB-UHFFFAOYSA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64662604
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate
CID 24994467
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
1-(4-amino-2-chlorophenyl)-2-propylpentan-1-one
CID 82988049

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid?
The IUPAC name of 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid (CID 64662601) is 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid is CCC(OC(=O)c1ccc(N)cc1Cl)C(=O)O.
What is the InChIKey of 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid?
The InChIKey is IIUSILYAYNIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-9(10(14)15)17-11(16)7-4-3-6(13)5-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15).
What are the key properties of 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid?
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorobenzoyl)oxybutanoic acid is sourced from PubChem (CID 64662601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).