3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid

C12H16FNO3 — CID 82292934

IUPAC3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(C(C)(N)CC(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-3-17-10-5-4-8(6-9(10)13)12(2,14)7-11(15)16/h4-6H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyDQJPKSLHLKMAJR-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.87
Rot. Bonds5

About 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid

3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid (PubChem CID 82292934) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
PubChem CID82292934
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(C(C)(N)CC(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-3-17-10-5-4-8(6-9(10)13)12(2,14)7-11(15)16/h4-6H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyDQJPKSLHLKMAJR-UHFFFAOYSA-N
XLogP1.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(4-ethoxy-3-fluorophenyl)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

ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
CID 79849313
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
[2-(4-ethoxy-3-fluorophenyl)-2-methylpropyl]carbamic acid
CID 115171411
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55271549
(3R)-3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55270877
4-(1,1-difluoropropyl)-1-ethoxy-2-fluorobenzene
CID 116841263
3-amino-3-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112514958
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
3-amino-3-(5-tert-butyl-2-methoxyphenyl)butanoic acid
CID 82160103
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953224
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid?
The IUPAC name of 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid (CID 82292934) is 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid.
What is the SMILES notation for 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid?
The canonical SMILES for 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid is CCOc1ccc(C(C)(N)CC(=O)O)cc1F.
What is the InChIKey of 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid?
The InChIKey is DQJPKSLHLKMAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-17-10-5-4-8(6-9(10)13)12(2,14)7-11(15)16/h4-6H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid?
3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid is sourced from PubChem (CID 82292934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).