2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid

C13H16FNO3 — CID 107170442

IUPAC2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid
SMILESCc1ccc(OCC(N)(C(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H16FNO3/c1-8-2-5-10(6-11(8)14)18-7-13(15,12(16)17)9-3-4-9/h2,5-6,9H,3-4,7,15H2,1H3,(H,16,17)
InChIKeyWFVPWRIOPUJAGG-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.71
Rot. Bonds5

About 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid

2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid (PubChem CID 107170442) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid
PubChem CID107170442
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid
SMILESCc1ccc(OCC(N)(C(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H16FNO3/c1-8-2-5-10(6-11(8)14)18-7-13(15,12(16)17)9-3-4-9/h2,5-6,9H,3-4,7,15H2,1H3,(H,16,17)
InChIKeyWFVPWRIOPUJAGG-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid (CID 107170442) is 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid is Cc1ccc(OCC(N)(C(=O)O)C2CC2)cc1F.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid?
The InChIKey is WFVPWRIOPUJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-2-5-10(6-11(8)14)18-7-13(15,12(16)17)9-3-4-9/h2,5-6,9H,3-4,7,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid?
2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid is sourced from PubChem (CID 107170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).