ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate

C16H17F3N2O4S — CID 41475418

IUPACethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1
InChIInChI=1S/C16H17F3N2O4S/c1-2-25-15(24)11-8-26-12(14(23)21-11)7-13(22)20-10-6-4-3-5-9(10)16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)/t11-,12-/m0/s1
InChIKeyLINKOPLXCWWZKE-RYUDHWBXSA-N
MW390.38 g/mol
LogP2.20
Rot. Bonds5

About ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate

ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate (PubChem CID 41475418) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
PubChem CID41475418
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Nameethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1
InChIInChI=1S/C16H17F3N2O4S/c1-2-25-15(24)11-8-26-12(14(23)21-11)7-13(22)20-10-6-4-3-5-9(10)16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)/t11-,12-/m0/s1
InChIKeyLINKOPLXCWWZKE-RYUDHWBXSA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41002398
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 138376647

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate (CID 41475418) is ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1.
What is the InChIKey of ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate?
The InChIKey is LINKOPLXCWWZKE-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-2-25-15(24)11-8-26-12(14(23)21-11)7-13(22)20-10-6-4-3-5-9(10)16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)/t11-,12-/m0/s1.
What are the key properties of ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate?
ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 41475418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).