3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid

C13H16FNO4 — CID 60989974

IUPAC3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOc1cccc(F)c1
InChIInChI=1S/C13H16FNO4/c1-15(7-5-13(17)18)12(16)6-8-19-11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyRHXCKHBBIQSKDP-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.53
Rot. Bonds7

About 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid

3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid (PubChem CID 60989974) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
PubChem CID60989974
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOc1cccc(F)c1
InChIInChI=1S/C13H16FNO4/c1-15(7-5-13(17)18)12(16)6-8-19-11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyRHXCKHBBIQSKDP-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(3-fluorophenoxy)ethyl]-N-methylbutanamide
CID 63307611
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
CID 119232841
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
3-[methyl(3-pyridin-3-yloxypropanoyl)amino]propanoic acid
CID 110837113
2-(cyclopropylamino)-N-[2-(3-fluorophenoxy)ethyl]-N-methylacetamide
CID 54872660
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
2-[3-(3-fluorophenoxy)propanoylamino]oxyacetic acid
CID 63930757
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
N-[(3-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 86975850
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
2-[3-(3-methoxyphenoxy)propanoyl-methylamino]acetic acid
CID 110837124

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid (CID 60989974) is 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCOc1cccc(F)c1.
What is the InChIKey of 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid?
The InChIKey is RHXCKHBBIQSKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-15(7-5-13(17)18)12(16)6-8-19-11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid?
3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60989974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).