2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H12F3N3O3 — CID 79790131

IUPAC2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1nc(C2CC2)no1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-9(8(17)18,10(11,12)13)14-4-6-15-7(16-19-6)5-2-3-5/h5,14H,2-4H2,1H3,(H,17,18)
InChIKeyQLCJDSHJKDRDPL-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.44
Rot. Bonds5

About 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790131) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790131
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1nc(C2CC2)no1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-9(8(17)18,10(11,12)13)14-4-6-15-7(16-19-6)5-2-3-5/h5,14H,2-4H2,1H3,(H,17,18)
InChIKeyQLCJDSHJKDRDPL-UHFFFAOYSA-N
XLogP1.44
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790131) is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCc1nc(C2CC2)no1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QLCJDSHJKDRDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-9(8(17)18,10(11,12)13)14-4-6-15-7(16-19-6)5-2-3-5/h5,14H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).