ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate

C9H16F3NO2 — CID 15858333

IUPACethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)[C@@](N)(CC(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-15-7(14)8(13,5-6(2)3)9(10,11)12/h6H,4-5,13H2,1-3H3/t8-/m0/s1
InChIKeyJSELWNCYDSURND-QMMMGPOBSA-N
MW227.23 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate

ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate (PubChem CID 15858333) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
PubChem CID15858333
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nameethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)[C@@](N)(CC(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-15-7(14)8(13,5-6(2)3)9(10,11)12/h6H,4-5,13H2,1-3H3/t8-/m0/s1
InChIKeyJSELWNCYDSURND-QMMMGPOBSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
CID 98506018
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate (CID 15858333) is ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate is CCOC(=O)[C@@](N)(CC(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate?
The InChIKey is JSELWNCYDSURND-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-4-15-7(14)8(13,5-6(2)3)9(10,11)12/h6H,4-5,13H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate?
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate has a molecular weight of 227.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 15858333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).