(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid

C11H14FNO3 — CID 7453420

IUPAC(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
SMILESCN(C)C[C@H](Oc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-13(2)7-10(11(14)15)16-9-5-3-8(12)4-6-9/h3-6,10H,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyXMDWMELVYQFOMP-JTQLQIEISA-N
MW227.24 g/mol
LogP1.22
Rot. Bonds5

About (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid

(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid (PubChem CID 7453420) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
PubChem CID7453420
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
SMILESCN(C)C[C@H](Oc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-13(2)7-10(11(14)15)16-9-5-3-8(12)4-6-9/h3-6,10H,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyXMDWMELVYQFOMP-JTQLQIEISA-N
XLogP1.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid;hydrochloride
CID 2854066
2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid
CID 57400967
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
2-(4-fluorophenoxy)propanoic acid
CID 3872140
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2S)-N,N-diethyl-2-(4-fluorophenoxy)butanamide
CID 94016182
(2R)-2-(4-fluorophenoxy)butanoyl chloride
CID 51980396
2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid
CID 11587497
(2R)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenoxy)butanamide
CID 99952368
2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533474
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid?
The IUPAC name of (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid (CID 7453420) is (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid is CN(C)C[C@H](Oc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid?
The InChIKey is XMDWMELVYQFOMP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FNO3/c1-13(2)7-10(11(14)15)16-9-5-3-8(12)4-6-9/h3-6,10H,7H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid?
(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid is sourced from PubChem (CID 7453420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).