2-(5-amino-2-fluorobenzoyl)oxybutanoic acid

C11H12FNO4 — CID 64662604

IUPAC2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cc(N)ccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4/c1-2-9(10(14)15)17-11(16)7-5-6(13)3-4-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15)
InChIKeyGTLAHLDHXIBYBP-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.43
Rot. Bonds4

About 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid

2-(5-amino-2-fluorobenzoyl)oxybutanoic acid (PubChem CID 64662604) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
PubChem CID64662604
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cc(N)ccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4/c1-2-9(10(14)15)17-11(16)7-5-6(13)3-4-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15)
InChIKeyGTLAHLDHXIBYBP-UHFFFAOYSA-N
XLogP1.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.43
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-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
CID 61315810
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
CID 82850980

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid?
The IUPAC name of 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid (CID 64662604) is 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid is CCC(OC(=O)c1cc(N)ccc1F)C(=O)O.
What is the InChIKey of 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid?
The InChIKey is GTLAHLDHXIBYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-9(10(14)15)17-11(16)7-5-6(13)3-4-8(7)12/h3-5,9H,2,13H2,1H3,(H,14,15).
What are the key properties of 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid?
2-(5-amino-2-fluorobenzoyl)oxybutanoic acid has a molecular weight of 241.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-fluorobenzoyl)oxybutanoic acid is sourced from PubChem (CID 64662604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).