diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate

C12H19F3O5 — CID 10334939

IUPACdiethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)C[C@H]([C@H](C(=O)OCC)[C@H](C)O)C(F)(F)F
InChIInChI=1S/C12H19F3O5/c1-4-19-9(17)6-8(12(13,14)15)10(7(3)16)11(18)20-5-2/h7-8,10,16H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
InChIKeyUUVDKQQVACONSR-QXFUBDJGSA-N
MW300.27 g/mol
LogP1.68
Rot. Bonds7

About diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate

diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate (PubChem CID 10334939) has the molecular formula C12H19F3O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate
PubChem CID10334939
Molecular FormulaC12H19F3O5
Molecular Weight300.27 g/mol
Exact Mass300.12
IUPAC Namediethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)C[C@H]([C@H](C(=O)OCC)[C@H](C)O)C(F)(F)F
InChIInChI=1S/C12H19F3O5/c1-4-19-9(17)6-8(12(13,14)15)10(7(3)16)11(18)20-5-2/h7-8,10,16H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
InChIKeyUUVDKQQVACONSR-QXFUBDJGSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate?
The IUPAC name of diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate (CID 10334939) is diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate?
The canonical SMILES for diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate is CCOC(=O)C[C@H]([C@H](C(=O)OCC)[C@H](C)O)C(F)(F)F.
What is the InChIKey of diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate?
The InChIKey is UUVDKQQVACONSR-QXFUBDJGSA-N. The full InChI is InChI=1S/C12H19F3O5/c1-4-19-9(17)6-8(12(13,14)15)10(7(3)16)11(18)20-5-2/h7-8,10,16H,4-6H2,1-3H3/t7-,8+,10+/m0/s1.
What are the key properties of diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate?
diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate has a molecular weight of 300.27 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate is sourced from PubChem (CID 10334939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).