3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid

C8H11F3N2O4 — CID 64889275

IUPAC3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)3-12-6(16)13-7(5(14)15)1-2-17-4-7/h1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyXXKZAADSOPJYPW-UHFFFAOYSA-N
MW256.18 g/mol
LogP0.09
Rot. Bonds3

About 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid

3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 64889275) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID64889275
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Name3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)3-12-6(16)13-7(5(14)15)1-2-17-4-7/h1-4H2,(H,14,15)(H2,12,13,16)
InChIKeyXXKZAADSOPJYPW-UHFFFAOYSA-N
XLogP0.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid (CID 64889275) is 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid is O=C(NCC(F)(F)F)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is XXKZAADSOPJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4/c9-8(10,11)3-12-6(16)13-7(5(14)15)1-2-17-4-7/h1-4H2,(H,14,15)(H2,12,13,16).
What are the key properties of 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).