3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid

C13H16FNO3 — CID 62821196

IUPAC3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccc(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)
InChIKeyHLXHUAWWJWEPQQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.15
Rot. Bonds5

About 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid

3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid (PubChem CID 62821196) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
PubChem CID62821196
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccc(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)
InChIKeyHLXHUAWWJWEPQQ-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
CID 62821910
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
CID 114025721
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
3-[ethyl-(4-ethylbenzoyl)amino]butanoic acid
CID 62821555
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337
3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 63791386

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid (CID 62821196) is 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid is CCN(C(=O)c1cccc(F)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid?
The InChIKey is HLXHUAWWJWEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid?
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 62821196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).