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

C9H11F3N4O4 — CID 106404078

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCc1ncno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O4/c1-8(6(17)18,9(10,11)12)16-7(19)13-3-2-5-14-4-15-20-5/h4H,2-3H2,1H3,(H,17,18)(H2,13,16,19)
InChIKeyLIFORPFLYYNXQZ-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.32
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106404078) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106404078
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCc1ncno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O4/c1-8(6(17)18,9(10,11)12)16-7(19)13-3-2-5-14-4-15-20-5/h4H,2-3H2,1H3,(H,17,18)(H2,13,16,19)
InChIKeyLIFORPFLYYNXQZ-UHFFFAOYSA-N
XLogP0.32
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid
CID 79789678
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800908
2-[2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104000418
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106397241
3,3,3-Trifluoro-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]propanoic acid
CID 106401873
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid
CID 106402938
3,3,3-Trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid
CID 106403556
2-[2-(1,2,4-Oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106403917
3,3,3-Trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106404664
3,3,3-Trifluoro-2-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106420457
3,3,3-Trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420796
2-Methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 104000395

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 106404078) is 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCc1ncno1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is LIFORPFLYYNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-8(6(17)18,9(10,11)12)16-7(19)13-3-2-5-14-4-15-20-5/h4H,2-3H2,1H3,(H,17,18)(H2,13,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 296.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).