3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid

C8H10F3NO4 — CID 172770755

IUPAC3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)COC1(C)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-4(13)12-5(6(14)15)3-16-7(12,2)8(9,10)11/h5H,3H2,1-2H3,(H,14,15)
InChIKeyMXMJYXBAEQAMJC-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.60
Rot. Bonds1

About 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid

3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid (PubChem CID 172770755) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid
PubChem CID172770755
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)COC1(C)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-4(13)12-5(6(14)15)3-16-7(12,2)8(9,10)11/h5H,3H2,1-2H3,(H,14,15)
InChIKeyMXMJYXBAEQAMJC-UHFFFAOYSA-N
XLogP0.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid (CID 172770755) is 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid is CC(=O)N1C(C(=O)O)COC1(C)C(F)(F)F.
What is the InChIKey of 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is MXMJYXBAEQAMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-4(13)12-5(6(14)15)3-16-7(12,2)8(9,10)11/h5H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid?
3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 241.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 172770755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).