3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate

C8H11F3NO4- — CID 140799780

IUPAC3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/p-1
InChIKeyOUNNJHRACCIFBN-UHFFFAOYSA-M
MW242.17 g/mol
LogP0.05
Rot. Bonds4

About 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate

3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate (PubChem CID 140799780) has the molecular formula C8H11F3NO4- and a molecular weight of 242.17 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
PubChem CID140799780
Molecular FormulaC8H11F3NO4-
Molecular Weight242.17 g/mol
Exact Mass242.06
IUPAC Name3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/p-1
InChIKeyOUNNJHRACCIFBN-UHFFFAOYSA-M
XLogP0.05
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate (CID 140799780) is 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCC(F)(F)F)C(=O)[O-].
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
The InChIKey is OUNNJHRACCIFBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/p-1.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate?
3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate has a molecular weight of 242.17 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate is sourced from PubChem (CID 140799780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).