4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid

C10H15F3N2O4 — CID 115292413

IUPAC4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)6-14-5-7(16)15-9(8(17)18)1-3-19-4-2-9/h14H,1-6H2,(H,15,16)(H,17,18)
InChIKeyKRNXYBAUOHHROT-UHFFFAOYSA-N
MW284.23 g/mol
LogP-0.11
Rot. Bonds5

About 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid

4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid (PubChem CID 115292413) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid
PubChem CID115292413
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)6-14-5-7(16)15-9(8(17)18)1-3-19-4-2-9/h14H,1-6H2,(H,15,16)(H,17,18)
InChIKeyKRNXYBAUOHHROT-UHFFFAOYSA-N
XLogP-0.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid (CID 115292413) is 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid is O=C(CNCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid?
The InChIKey is KRNXYBAUOHHROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c11-10(12,13)6-14-5-7(16)15-9(8(17)18)1-3-19-4-2-9/h14H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid?
4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).