tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate

C15H19F3O3 — CID 11426669

IUPACtert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O3/c1-9(13(20)21-14(2,3)4)12(19)10-5-7-11(8-6-10)15(16,17)18/h5-9,12,19H,1-4H3/t9-,12+/m0/s1
InChIKeyOROQPUTWDSQJRJ-JOYOIKCWSA-N
MW304.31 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate

tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11426669) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11426669
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O3/c1-9(13(20)21-14(2,3)4)12(19)10-5-7-11(8-6-10)15(16,17)18/h5-9,12,19H,1-4H3/t9-,12+/m0/s1
InChIKeyOROQPUTWDSQJRJ-JOYOIKCWSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 45117195
CID 45117195
CID 99818
CID 99818
CID 18334393
CID 18334393
CID 92959
CID 92959
CID 347841
CID 347841
CID 3879446
CID 3879446
CID 853697
CID 853697
CID 10976082
CID 10976082
CID 11127932
CID 11127932
CID 9859651
CID 9859651
CID 220801
CID 220801
CID 164593
CID 164593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate (CID 11426669) is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate is C[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is OROQPUTWDSQJRJ-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-9(13(20)21-14(2,3)4)12(19)10-5-7-11(8-6-10)15(16,17)18/h5-9,12,19H,1-4H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate?
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 304.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11426669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).