(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate

C6H6F3O5- — CID 2308711

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate
SMILESCOC(=O)[C@@](O)(CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)/p-1/t5-/m0/s1
InChIKeyZOKIEGSEIPXHBU-YFKPBYRVSA-M
MW215.10 g/mol
LogP-1.41
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate

(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate (PubChem CID 2308711) has the molecular formula C6H6F3O5- and a molecular weight of 215.10 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate
PubChem CID2308711
Molecular FormulaC6H6F3O5-
Molecular Weight215.10 g/mol
Exact Mass215.02
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate
SMILESCOC(=O)[C@@](O)(CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)/p-1/t5-/m0/s1
InChIKeyZOKIEGSEIPXHBU-YFKPBYRVSA-M
XLogP-1.41
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate (CID 2308711) is (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate is COC(=O)[C@@](O)(CC(=O)[O-])C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate?
The InChIKey is ZOKIEGSEIPXHBU-YFKPBYRVSA-M. The full InChI is InChI=1S/C6H7F3O5/c1-14-4(12)5(13,2-3(10)11)6(7,8)9/h13H,2H2,1H3,(H,10,11)/p-1/t5-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate?
(3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate has a molecular weight of 215.10 g/mol, XLogP of -1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-methoxycarbonylbutanoate is sourced from PubChem (CID 2308711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).