2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H9F3N4O4 — CID 114184374

IUPAC2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ncon1
InChIInChI=1S/C8H9F3N4O4/c9-8(10,11)3-15(2-6(16)17)7(18)12-1-5-13-4-19-14-5/h4H,1-3H2,(H,12,18)(H,16,17)
InChIKeyIOWOQNWMJRYKBQ-UHFFFAOYSA-N
MW282.18 g/mol
LogP0.23
Rot. Bonds5

About 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 114184374) has the molecular formula C8H9F3N4O4 and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID114184374
Molecular FormulaC8H9F3N4O4
Molecular Weight282.18 g/mol
Exact Mass282.06
IUPAC Name2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCc1ncon1
InChIInChI=1S/C8H9F3N4O4/c9-8(10,11)3-15(2-6(16)17)7(18)12-1-5-13-4-19-14-5/h4H,1-3H2,(H,12,18)(H,16,17)
InChIKeyIOWOQNWMJRYKBQ-UHFFFAOYSA-N
XLogP0.23
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2,4-Oxadiazol-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258688
2-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265827
2-[(5-Methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104001506
3,3,3-Trifluoro-2-methyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)propanoic acid
CID 106403556
2-[2-(1,2,4-Oxadiazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106404478
2-(1,2,4-Oxadiazol-3-ylmethylamino)acetic acid
CID 43466222
2-[Methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]amino]acetic acid
CID 61865309
2-[Ethyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]amino]acetic acid
CID 61865312
2-[Carboxymethyl(1,2,4-oxadiazol-3-ylmethyl)amino]acetic acid
CID 63644797
2-[Carboxymethyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]amino]acetic acid
CID 63645313
2-[Methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 104001501
2-[Ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 104001510

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 114184374) is 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCc1ncon1.
What is the InChIKey of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IOWOQNWMJRYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O4/c9-8(10,11)3-15(2-6(16)17)7(18)12-1-5-13-4-19-14-5/h4H,1-3H2,(H,12,18)(H,16,17).
What are the key properties of 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 282.18 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 114184374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).