4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid

C9H12F3NO4 — CID 71222479

IUPAC4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-6(14)13-8(7(15)16)1-3-17-4-2-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyIEELUYOJPXMODB-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.69
Rot. Bonds3

About 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid

4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid (PubChem CID 71222479) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
PubChem CID71222479
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-6(14)13-8(7(15)16)1-3-17-4-2-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyIEELUYOJPXMODB-UHFFFAOYSA-N
XLogP0.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid
CID 115291874
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293060
4-[(2-cyclobutylacetyl)amino]oxane-4-carboxylic acid
CID 103162101
[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate
CID 91288814
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 120666261
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxane-4-carboxylic acid
CID 115291678
4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
CID 113280130

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid (CID 71222479) is 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid is O=C(CC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid?
The InChIKey is IEELUYOJPXMODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)5-6(14)13-8(7(15)16)1-3-17-4-2-8/h1-5H2,(H,13,14)(H,15,16).
What are the key properties of 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid?
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 71222479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).