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

C10H14F3N3O3 — CID 79791592

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-3-4-6-15-7(19-16-6)5-14-9(2,8(17)18)10(11,12)13/h14H,3-5H2,1-2H3,(H,17,18)
InChIKeyAAXNCZRWQGFCQW-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.52
Rot. Bonds6

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

3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 79791592) 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-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID79791592
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-3-4-6-15-7(19-16-6)5-14-9(2,8(17)18)10(11,12)13/h14H,3-5H2,1-2H3,(H,17,18)
InChIKeyAAXNCZRWQGFCQW-UHFFFAOYSA-N
XLogP1.52
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.52
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-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 79791592) is 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is CCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is AAXNCZRWQGFCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-3-4-6-15-7(19-16-6)5-14-9(2,8(17)18)10(11,12)13/h14H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 281.23 g/mol, XLogP of 1.52, 6 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-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79791592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).