methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate

C21H20F3NO5S — CID 132506678

IUPACmethyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO5S/c1-13-8-10-15(11-9-13)31(28,29)25-17(14-6-4-3-5-7-14)12-16(21(22,23)24)18(19(25)26)20(27)30-2/h3-11,16-18H,12H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyAKMKRCHAWPBKCD-RCCFBDPRSA-N
MW455.45 g/mol
LogP3.63
Rot. Bonds4

About methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate

methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 132506678) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate
PubChem CID132506678
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Namemethyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO5S/c1-13-8-10-15(11-9-13)31(28,29)25-17(14-6-4-3-5-7-14)12-16(21(22,23)24)18(19(25)26)20(27)30-2/h3-11,16-18H,12H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyAKMKRCHAWPBKCD-RCCFBDPRSA-N
XLogP3.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
2-[(1S,3R)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)propyl]malonic acid dimethyl ester
CID 132506682
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Methyl 2-(5-(tert-butyl)-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217739
Methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoate
CID 17527596
(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 53238039
methyl (3S)-2,2-dimethyl-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoate
CID 58292037
(2RS,5RS)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596731
(2S,5S)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596746
Methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate
CID 90747735
Methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10672242
Methyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10719863

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate (CID 132506678) is methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate is COC(=O)[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate?
The InChIKey is AKMKRCHAWPBKCD-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c1-13-8-10-15(11-9-13)31(28,29)25-17(14-6-4-3-5-7-14)12-16(21(22,23)24)18(19(25)26)20(27)30-2/h3-11,16-18H,12H2,1-2H3/t16-,17+,18+/m0/s1.
What are the key properties of methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate?
methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 455.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-1-(4-methylphenyl)sulfonyl-2-oxo-6-phenyl-4-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 132506678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).