ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate

C7H12F3NO2 — CID 10847376

IUPACethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5H,3,11H2,1-2H3/t4-,5-/m1/s1
InChIKeyDFHXKQFFQFYZGC-RFZPGFLSSA-N
MW199.17 g/mol
LogP1.08
Rot. Bonds3

About ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate

ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate (PubChem CID 10847376) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
PubChem CID10847376
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nameethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5H,3,11H2,1-2H3/t4-,5-/m1/s1
InChIKeyDFHXKQFFQFYZGC-RFZPGFLSSA-N
XLogP1.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
Methyl 3-amino-4,4,4-trifluorobutanoate
CID 10855938
Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride
CID 44717682
4,4,4,4',4',4'-Hexafluorovaline, ethyl ester
CID 52991940
Ethyl 3-amino-4,4-difluorobutanoate hydrochloride
CID 86738809
Methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate hydrochloride
CID 145915662
(2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoic acid
CID 15381137
ethyl (3S)-3-amino-4,4,4-trifluorobutanoate
CID 7021545
ethyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 75530087
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Ethyl 3-amino-4,4-difluoro-3-methylbutanoate
CID 138989274
methyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate hydrochloride
CID 165669579

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate (CID 10847376) is ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate is CCOC(=O)[C@H](C)[C@@H](N)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate?
The InChIKey is DFHXKQFFQFYZGC-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5H,3,11H2,1-2H3/t4-,5-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate?
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate has a molecular weight of 199.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate is sourced from PubChem (CID 10847376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).