3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid

C9H10F3N3O4 — CID 114186706

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ccno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-8(6(16)17,9(10,11)12)15-7(18)13-4-5-2-3-14-19-5/h2-3H,4H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyDIGJVLVCHSWQPY-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.88
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid (PubChem CID 114186706) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
PubChem CID114186706
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ccno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-8(6(16)17,9(10,11)12)15-7(18)13-4-5-2-3-14-19-5/h2-3H,4H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyDIGJVLVCHSWQPY-UHFFFAOYSA-N
XLogP0.88
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylamino)propanoic acid
CID 79789409
1-(1,2-Oxazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 103951484
N-(1,2-oxazol-5-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 104600393
2-amino-3,3,3-trifluoro-2-methyl-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 106416942
2-(1,2-oxazol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106417894
3,3,3-Trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
CID 106419760
1-(1,2-Oxazol-5-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106420916
2-[1,2-Oxazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 106421099
5-Fluoro-6-hydroxy-1-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-dione
CID 106422411
2-(1,2-oxazol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 114186229
3,3,3-Trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 115824386
2-fluoro-2-methyl-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 130166978

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid (CID 114186706) is 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1ccno1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is DIGJVLVCHSWQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-8(6(16)17,9(10,11)12)15-7(18)13-4-5-2-3-14-19-5/h2-3H,4H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 281.19 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114186706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).