[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate

C14H14F3N3O3 — CID 163593756

IUPAC[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2noc(C[C@@H](N)COC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O3/c1-8-2-4-9(5-3-8)12-19-11(23-20-12)6-10(18)7-22-13(21)14(15,16)17/h2-5,10H,6-7,18H2,1H3/t10-/m1/s1
InChIKeyGRRYMZRTQIFCEH-SNVBAGLBSA-N
MW329.28 g/mol
LogP2.02
Rot. Bonds5

About [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate

[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate (PubChem CID 163593756) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate
PubChem CID163593756
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2noc(C[C@@H](N)COC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O3/c1-8-2-4-9(5-3-8)12-19-11(23-20-12)6-10(18)7-22-13(21)14(15,16)17/h2-5,10H,6-7,18H2,1H3/t10-/m1/s1
InChIKeyGRRYMZRTQIFCEH-SNVBAGLBSA-N
XLogP2.02
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate (CID 163593756) is [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate is Cc1ccc(-c2noc(C[C@@H](N)COC(=O)C(F)(F)F)n2)cc1.
What is the InChIKey of [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate?
The InChIKey is GRRYMZRTQIFCEH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-8-2-4-9(5-3-8)12-19-11(23-20-12)6-10(18)7-22-13(21)14(15,16)17/h2-5,10H,6-7,18H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate?
[(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate has a molecular weight of 329.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163593756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).