ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate

C8H9F6NO4 — CID 100980510

IUPACethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO4/c1-2-19-5(17)3(16)4(7(9,10)11)15-6(18)8(12,13)14/h3-4,16H,2H2,1H3,(H,15,18)/t3-,4+/m1/s1
InChIKeyJVZVBHQUWSKAKU-DMTCNVIQSA-N
MW297.15 g/mol
LogP0.52
Rot. Bonds4

About ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate

ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 100980510) has the molecular formula C8H9F6NO4 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID100980510
Molecular FormulaC8H9F6NO4
Molecular Weight297.15 g/mol
Exact Mass297.04
IUPAC Nameethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO4/c1-2-19-5(17)3(16)4(7(9,10)11)15-6(18)8(12,13)14/h3-4,16H,2H2,1H3,(H,15,18)/t3-,4+/m1/s1
InChIKeyJVZVBHQUWSKAKU-DMTCNVIQSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

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Related Compounds

ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 100980510) is ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate is CCOC(=O)[C@H](O)[C@H](NC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is JVZVBHQUWSKAKU-DMTCNVIQSA-N. The full InChI is InChI=1S/C8H9F6NO4/c1-2-19-5(17)3(16)4(7(9,10)11)15-6(18)8(12,13)14/h3-4,16H,2H2,1H3,(H,15,18)/t3-,4+/m1/s1.
What are the key properties of ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 297.15 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 100980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).