3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid

C13H18FNO3 — CID 82313139

IUPAC3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(O)c1ccc(F)cc1)N(C)CCC(=O)O
InChIInChI=1S/C13H18FNO3/c1-9(15(2)8-7-12(16)17)13(18)10-3-5-11(14)6-4-10/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyHRGJZTYOTPUEAS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.65
Rot. Bonds6

About 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid

3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid (PubChem CID 82313139) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid
PubChem CID82313139
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(O)c1ccc(F)cc1)N(C)CCC(=O)O
InChIInChI=1S/C13H18FNO3/c1-9(15(2)8-7-12(16)17)13(18)10-3-5-11(14)6-4-10/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,17)
InChIKeyHRGJZTYOTPUEAS-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512
(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
CID 82214526
4-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313224
3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]propanoic acid
CID 60950963
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912217
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
3-[1-(5-fluoro-2-pyridinyl)ethyl-methylamino]propanoic acid
CID 83128740
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid (CID 82313139) is 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid is CC(C(O)c1ccc(F)cc1)N(C)CCC(=O)O.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid?
The InChIKey is HRGJZTYOTPUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(15(2)8-7-12(16)17)13(18)10-3-5-11(14)6-4-10/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid?
3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 82313139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).