2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid

C15H18F3NO3 — CID 166263852

IUPAC2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid
SMILESO=C(O)C(CNCc1cc(F)cc(F)c1F)C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c16-11-5-10(14(18)13(17)6-11)7-19-8-12(15(20)21)9-1-3-22-4-2-9/h5-6,9,12,19H,1-4,7-8H2,(H,20,21)
InChIKeyQANJINSYAXGLMC-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.32
Rot. Bonds6

About 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid

2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid (PubChem CID 166263852) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid
PubChem CID166263852
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid
SMILESO=C(O)C(CNCc1cc(F)cc(F)c1F)C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c16-11-5-10(14(18)13(17)6-11)7-19-8-12(15(20)21)9-1-3-22-4-2-9/h5-6,9,12,19H,1-4,7-8H2,(H,20,21)
InChIKeyQANJINSYAXGLMC-UHFFFAOYSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid?
The IUPAC name of 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid (CID 166263852) is 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid is O=C(O)C(CNCc1cc(F)cc(F)c1F)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid?
The InChIKey is QANJINSYAXGLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c16-11-5-10(14(18)13(17)6-11)7-19-8-12(15(20)21)9-1-3-22-4-2-9/h5-6,9,12,19H,1-4,7-8H2,(H,20,21).
What are the key properties of 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid?
2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid has a molecular weight of 317.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3-[(2,3,5-trifluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 166263852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).