4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid

C13H16FNO4 — CID 119170570

IUPAC4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
SMILESCCOc1c(F)cccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16FNO4/c1-2-19-12-9(5-3-6-10(12)14)13(18)15-8-4-7-11(16)17/h3,5-6H,2,4,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyMPBFERSQHFWHLB-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.82
Rot. Bonds7

About 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid

4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid (PubChem CID 119170570) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
PubChem CID119170570
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
SMILESCCOc1c(F)cccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16FNO4/c1-2-19-12-9(5-3-6-10(12)14)13(18)15-8-4-7-11(16)17/h3,5-6H,2,4,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyMPBFERSQHFWHLB-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
2-ethoxy-N-[2-(ethylamino)ethyl]-3-fluorobenzamide;hydrochloride
CID 119505079
N-[2-(benzenesulfinyl)ethyl]-2-ethoxy-3-fluorobenzamide
CID 71994782
4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
CID 107948926
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
cis-(1S,3R)-3-[(2-ethoxy-3-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676191
N-[(3-acetamidophenyl)methyl]-2-ethoxy-3-fluorobenzamide
CID 71995172
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
3-amino-2-ethoxy-N-(5-hydroxypentyl)benzamide
CID 107316231

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid (CID 119170570) is 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid is CCOc1c(F)cccc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid?
The InChIKey is MPBFERSQHFWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-2-19-12-9(5-3-6-10(12)14)13(18)15-8-4-7-11(16)17/h3,5-6H,2,4,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid?
4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 119170570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).