3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid

C14H20FNO3 — CID 116953224

IUPAC3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
SMILESCCOc1ccc(C(NC)C(C)(C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-5-19-11-7-6-9(8-10(11)15)12(16-4)14(2,3)13(17)18/h6-8,12,16H,5H2,1-4H3,(H,17,18)
InChIKeyYDXMGKIBUOHEFJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.60
Rot. Bonds6

About 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid

3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid (PubChem CID 116953224) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
PubChem CID116953224
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
SMILESCCOc1ccc(C(NC)C(C)(C)C(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-5-19-11-7-6-9(8-10(11)15)12(16-4)14(2,3)13(17)18/h6-8,12,16H,5H2,1-4H3,(H,17,18)
InChIKeyYDXMGKIBUOHEFJ-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
1-(4-ethoxy-3-fluorophenyl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950328
2-amino-2-(4-ethoxy-3-fluorophenyl)-N,N-dimethylacetamide
CID 116850116
3-amino-3-(4-ethoxy-3-fluorophenyl)propanehydrazide
CID 116848774
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 116953240
3-amino-3-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 82292934
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid (CID 116953224) is 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid is CCOc1ccc(C(NC)C(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The InChIKey is YDXMGKIBUOHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-5-19-11-7-6-9(8-10(11)15)12(16-4)14(2,3)13(17)18/h6-8,12,16H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid?
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid is sourced from PubChem (CID 116953224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).