(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid

C15H18F3NO3S — CID 170308638

IUPAC(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid
SMILESCSC[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C15H18F3NO3S/c1-23-9-13-7-19(14(20)21)12(8-22-13)6-10-2-4-11(5-3-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyWHXGCOBJPFNZGK-QWHCGFSZSA-N
MW349.37 g/mol
LogP3.36
Rot. Bonds4

About (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid

(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid (PubChem CID 170308638) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid
PubChem CID170308638
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid
SMILESCSC[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C15H18F3NO3S/c1-23-9-13-7-19(14(20)21)12(8-22-13)6-10-2-4-11(5-3-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyWHXGCOBJPFNZGK-QWHCGFSZSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid (CID 170308638) is (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid is CSC[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid?
The InChIKey is WHXGCOBJPFNZGK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-23-9-13-7-19(14(20)21)12(8-22-13)6-10-2-4-11(5-3-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid?
(2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 170308638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).