4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid

C9H12F3NO4 — CID 66238167

IUPAC4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO4/c1-13(7(14)2-9(10,11)12)6-4-17-3-5(6)8(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyGKWJAAPUUGQDET-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.50
Rot. Bonds3

About 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid

4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66238167) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
PubChem CID66238167
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO4/c1-13(7(14)2-9(10,11)12)6-4-17-3-5(6)8(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyGKWJAAPUUGQDET-UHFFFAOYSA-N
XLogP0.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid (CID 66238167) is 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid is CN(C(=O)CC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is GKWJAAPUUGQDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-13(7(14)2-9(10,11)12)6-4-17-3-5(6)8(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid?
4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).