4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid

C9H12F3NO5 — CID 66237781

IUPAC4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)OCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO5/c1-13(8(16)18-4-9(10,11)12)6-3-17-2-5(6)7(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyAIWSETYVVDCDDC-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.72
Rot. Bonds3

About 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid

4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 66237781) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid
PubChem CID66237781
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)OCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H12F3NO5/c1-13(8(16)18-4-9(10,11)12)6-3-17-2-5(6)7(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyAIWSETYVVDCDDC-UHFFFAOYSA-N
XLogP0.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid
CID 66222455
4-(3,3,3-Trifluoropropanoylamino)oxolane-3-carboxylic acid
CID 66222908
4-[2,2-Difluoroethyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235189
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
CID 66236439
4-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
CID 66236607
4-[Methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid
CID 66236643
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66236802
4-[Methyl-[2-(trifluoromethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66236812
4-[Methyl(3,3,3-trifluoropropyl)amino]oxolane-3-carboxylic acid
CID 66237232
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid
CID 66237954
4-[Methyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
CID 66238167
4-[Methyl-(2,2,2-trifluoroacetyl)amino]oxolane-3-carboxylic acid
CID 66238168

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid (CID 66237781) is 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid is CN(C(=O)OCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is AIWSETYVVDCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-13(8(16)18-4-9(10,11)12)6-3-17-2-5(6)7(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid?
4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).