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

C19H26F3NO5S — CID 169321182

IUPACtert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CS(C)(=O)=O)OC[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-10-16(12-29(4,25)26)27-11-15(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
InChIKeyOBUSITHWTBQZMB-JKSUJKDBSA-N
MW437.48 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 169321182) has the molecular formula C19H26F3NO5S and a molecular weight of 437.48 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
PubChem CID169321182
Molecular FormulaC19H26F3NO5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Nametert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CS(C)(=O)=O)OC[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-10-16(12-29(4,25)26)27-11-15(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
InChIKeyOBUSITHWTBQZMB-JKSUJKDBSA-N
XLogP3.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate (CID 169321182) is tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CS(C)(=O)=O)OC[C@@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is OBUSITHWTBQZMB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-10-16(12-29(4,25)26)27-11-15(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-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate?
tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 169321182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).