3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid

C8H9F3N2O3 — CID 106419760

IUPAC3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1ccno1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)6(7(14)15)4-12-3-5-1-2-13-16-5/h1-2,6,12H,3-4H2,(H,14,15)
InChIKeyZYGGGWKGGPHTHT-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.03
Rot. Bonds5

About 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid (PubChem CID 106419760) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
PubChem CID106419760
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1ccno1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)6(7(14)15)4-12-3-5-1-2-13-16-5/h1-2,6,12H,3-4H2,(H,14,15)
InChIKeyZYGGGWKGGPHTHT-UHFFFAOYSA-N
XLogP1.03
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-oxazol-5-ylmethylamino)acetic acid
CID 43466227
2-(1,2-oxazol-5-ylmethylamino)acetamide
CID 103605544
1-(1,2-oxazol-5-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 165349203
3,3,3-trifluoro-2-[(furan-3-ylmethylamino)methyl]propanoic acid
CID 103267898
2-(1,2-oxazol-5-ylmethylamino)-1-phenylethanol
CID 103605063
4,4-dimethyl-6-(1,2-oxazol-5-ylmethylamino)hexanoic acid
CID 65287088
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
methyl 2-acetamido-3-(1,2-oxazol-5-ylmethylamino)propanoate
CID 106419792
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
1-(4-fluorophenyl)-2-(1,2-oxazol-5-ylmethylamino)ethanol
CID 113223093
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid (CID 106419760) is 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid is O=C(O)C(CNCc1ccno1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid?
The InChIKey is ZYGGGWKGGPHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c9-8(10,11)6(7(14)15)4-12-3-5-1-2-13-16-5/h1-2,6,12H,3-4H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid has a molecular weight of 238.16 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid is sourced from PubChem (CID 106419760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).