3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

C10H14F3N3O3 — CID 79790949

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-5(2)7-15-6(19-16-7)4-14-9(3,8(17)18)10(11,12)13/h5,14H,4H2,1-3H3,(H,17,18)
InChIKeySXYGFPSGHVZVEB-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.69
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 79790949) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID79790949
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-5(2)7-15-6(19-16-7)4-14-9(3,8(17)18)10(11,12)13/h5,14H,4H2,1-3H3,(H,17,18)
InChIKeySXYGFPSGHVZVEB-UHFFFAOYSA-N
XLogP1.69
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 79790949) is 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is CC(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is SXYGFPSGHVZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-5(2)7-15-6(19-16-7)4-14-9(3,8(17)18)10(11,12)13/h5,14H,4H2,1-3H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 281.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79790949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).