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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Related Compounds

methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435
2,2,2-trifluoroethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 142714214
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
2,2,2-trifluoroethyl N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 60859368
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
2,2,2-trifluoroethyl N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 61068823
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
2,2,2-trifluoroethyl N-[2-(dimethylamino)-3-methylbutyl]carbamate
CID 65168600
2,2,2-trifluoroethyl N-[5-(diethylamino)pentan-2-yl]carbamate
CID 65174038

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).