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

C6H8F3NO3 — CID 124559893

IUPACethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3H,2,10H2,1H3/t3-/m1/s1
InChIKeyIUEWFLUJXOYZMO-GSVOUGTGSA-N
MW199.13 g/mol
LogP0.01
Rot. Bonds3

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

ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 124559893) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
PubChem CID124559893
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Nameethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3H,2,10H2,1H3/t3-/m1/s1
InChIKeyIUEWFLUJXOYZMO-GSVOUGTGSA-N
XLogP0.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
ethyl 2-amino-3-oxohexanoate
CID 11252792
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
CID 106176979
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate (CID 124559893) is ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)[C@H](N)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is IUEWFLUJXOYZMO-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-13-5(12)3(10)4(11)6(7,8)9/h3H,2,10H2,1H3/t3-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 199.13 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 124559893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).