4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid

C9H12F3NO5 — CID 115291874

IUPAC4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)5-18-7(16)13-8(6(14)15)1-3-17-4-2-8/h1-5H2,(H,13,16)(H,14,15)
InChIKeyVFPUVOZUULXASJ-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.91
Rot. Bonds3

About 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid

4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid (PubChem CID 115291874) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid
PubChem CID115291874
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)5-18-7(16)13-8(6(14)15)1-3-17-4-2-8/h1-5H2,(H,13,16)(H,14,15)
InChIKeyVFPUVOZUULXASJ-UHFFFAOYSA-N
XLogP0.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
2,2,2-trifluoroethyl N-(7-oxaspiro[3.5]nonan-3-yl)carbamate
CID 122276425
4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]oxane-4-carboxylic acid
CID 113470689
4-amino-N-(2,2,2-trifluoroethoxy)oxane-4-carboxamide
CID 115556919
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-amino-3-methoxypropanoyl)amino]oxane-4-carboxylic acid
CID 115292421
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
4-hydrazinyloxane-4-carboxylic acid
CID 154814519
2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclohexyl]acetic acid
CID 64673107
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid (CID 115291874) is 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)OCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid?
The InChIKey is VFPUVOZUULXASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c10-9(11,12)5-18-7(16)13-8(6(14)15)1-3-17-4-2-8/h1-5H2,(H,13,16)(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid?
4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxycarbonylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115291874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).