3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid

C8H9F3N4O4 — CID 106403556

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ncon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O4/c1-7(5(16)17,8(9,10)11)14-6(18)12-2-4-13-3-19-15-4/h3H,2H2,1H3,(H,16,17)(H2,12,14,18)
InChIKeyJYNOJWRVRSYENI-UHFFFAOYSA-N
MW282.18 g/mol
LogP0.27
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 106403556) has the molecular formula C8H9F3N4O4 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID106403556
Molecular FormulaC8H9F3N4O4
Molecular Weight282.18 g/mol
Exact Mass282.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ncon1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O4/c1-7(5(16)17,8(9,10)11)14-6(18)12-2-4-13-3-19-15-4/h3H,2H2,1H3,(H,16,17)(H2,12,14,18)
InChIKeyJYNOJWRVRSYENI-UHFFFAOYSA-N
XLogP0.27
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 50.27
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-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
CID 79790342
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79790775
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79791168
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800908
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-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106404078
2-[2-(1,2,4-Oxadiazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106404478
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
2-[1,2,4-Oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114184374
2-(1,2,4-Oxadiazol-3-ylmethylamino)propanoic acid
CID 43467351

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid (CID 106403556) is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1ncon1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is JYNOJWRVRSYENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O4/c1-7(5(16)17,8(9,10)11)14-6(18)12-2-4-13-3-19-15-4/h3H,2H2,1H3,(H,16,17)(H2,12,14,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 282.18 g/mol, XLogP of 0.27, 4 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-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).