4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid

C9H12F3NO4 — CID 66223995

IUPAC4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)2-1-7(14)13-6-4-17-3-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyBLAFAYMXPQAPNK-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.54
Rot. Bonds4

About 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid

4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid (PubChem CID 66223995) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid
PubChem CID66223995
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)2-1-7(14)13-6-4-17-3-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyBLAFAYMXPQAPNK-UHFFFAOYSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid (CID 66223995) is 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid is O=C(CCC(F)(F)F)NC1COCC1C(=O)O.
What is the InChIKey of 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid?
The InChIKey is BLAFAYMXPQAPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)2-1-7(14)13-6-4-17-3-5(6)8(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid?
4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutanoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66223995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).