tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate

C19H26F3NO3S — CID 169321211

IUPACtert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCSC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C19H26F3NO3S/c1-18(2,3)26-17(24)23-10-16(12-27-4)25-11-15(23)9-13-5-7-14(8-6-13)19(20,21)22/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m0/s1
InChIKeyGJERTYXYWPYNCT-JKSUJKDBSA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate

tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 169321211) has the molecular formula C19H26F3NO3S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
PubChem CID169321211
Molecular FormulaC19H26F3NO3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC Nametert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCSC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C19H26F3NO3S/c1-18(2,3)26-17(24)23-10-16(12-27-4)25-11-15(23)9-13-5-7-14(8-6-13)19(20,21)22/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m0/s1
InChIKeyGJERTYXYWPYNCT-JKSUJKDBSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate (CID 169321211) is tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate is CSC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is GJERTYXYWPYNCT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26F3NO3S/c1-18(2,3)26-17(24)23-10-16(12-27-4)25-11-15(23)9-13-5-7-14(8-6-13)19(20,21)22/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(methylsulfanylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 169321211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).