methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate

C9H16F3NO2 — CID 134833336

IUPACmethyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
SMILESCN[C@@](C)(C[C@@H](C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H16F3NO2/c1-6(9(10,11)12)5-8(2,13-3)7(14)15-4/h6,13H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyFRYGDRJNIMFJMP-SVRRBLITSA-N
MW227.23 g/mol
LogP1.73
Rot. Bonds4

About methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate

methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate (PubChem CID 134833336) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
PubChem CID134833336
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
SMILESCN[C@@](C)(C[C@@H](C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H16F3NO2/c1-6(9(10,11)12)5-8(2,13-3)7(14)15-4/h6,13H,5H2,1-4H3/t6-,8+/m1/s1
InChIKeyFRYGDRJNIMFJMP-SVRRBLITSA-N
XLogP1.73
TPSA38.33 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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate?
The IUPAC name of methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate (CID 134833336) is methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate is CN[C@@](C)(C[C@@H](C)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate?
The InChIKey is FRYGDRJNIMFJMP-SVRRBLITSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(9(10,11)12)5-8(2,13-3)7(14)15-4/h6,13H,5H2,1-4H3/t6-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate?
methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate has a molecular weight of 227.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate is sourced from PubChem (CID 134833336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).