3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid

C13H16FNO3 — CID 117385574

IUPAC3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(F)ccc1OC1CCC1
InChIInChI=1S/C13H16FNO3/c14-8-4-5-12(18-9-2-1-3-9)10(6-8)11(7-15)13(16)17/h4-6,9,11H,1-3,7,15H2,(H,16,17)
InChIKeyINKOWDXABMZBEG-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid

3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid (PubChem CID 117385574) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
PubChem CID117385574
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(F)ccc1OC1CCC1
InChIInChI=1S/C13H16FNO3/c14-8-4-5-12(18-9-2-1-3-9)10(6-8)11(7-15)13(16)17/h4-6,9,11H,1-3,7,15H2,(H,16,17)
InChIKeyINKOWDXABMZBEG-UHFFFAOYSA-N
XLogP1.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
CID 117426162
3-amino-2-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 82607416
(1S)-1-(2-cycloheptyloxy-5-fluorophenyl)ethanol
CID 82929051
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
3-amino-2-(4-cyclopentyloxyphenyl)propanoic acid
CID 117376397
3-amino-2-[2-(dimethylamino)-5-fluorophenyl]propanoic acid
CID 117325479
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266
[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate
CID 175077294
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]-2-hydroxyacetic acid
CID 117388525
N-[1-(2-cyclopentyloxy-5-fluorophenyl)ethyl]propan-1-amine
CID 43284936
3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117376384
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid (CID 117385574) is 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid is NCC(C(=O)O)c1cc(F)ccc1OC1CCC1.
What is the InChIKey of 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid?
The InChIKey is INKOWDXABMZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-8-4-5-12(18-9-2-1-3-9)10(6-8)11(7-15)13(16)17/h4-6,9,11H,1-3,7,15H2,(H,16,17).
What are the key properties of 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid?
3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid is sourced from PubChem (CID 117385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).