methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate

C12H14F3NO2S — CID 165344476

IUPACmethyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCOC(=O)C[C@@](C)(N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-11(16,7-10(17)18-2)8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,7,16H2,1-2H3/t11-/m1/s1
InChIKeyLKCBVGITXXWGMT-LLVKDONJSA-N
MW293.31 g/mol
LogP3.04
Rot. Bonds4

About methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate

methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate (PubChem CID 165344476) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate
PubChem CID165344476
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Namemethyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCOC(=O)C[C@@](C)(N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-11(16,7-10(17)18-2)8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,7,16H2,1-2H3/t11-/m1/s1
InChIKeyLKCBVGITXXWGMT-LLVKDONJSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The IUPAC name of methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate (CID 165344476) is methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate is COC(=O)C[C@@](C)(N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The InChIKey is LKCBVGITXXWGMT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-11(16,7-10(17)18-2)8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,7,16H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate has a molecular weight of 293.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]butanoate is sourced from PubChem (CID 165344476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).