ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C18H25NO5S — CID 10808987

IUPACethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC=C[C@@H]1C[C@@H](O)[C@@H](C)[C@@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-5-14-11-16(20)13(4)17(18(21)24-6-2)19(14)25(22,23)15-9-7-12(3)8-10-15/h5,7-10,13-14,16-17,20H,1,6,11H2,2-4H3/t13-,14-,16-,17+/m1/s1
InChIKeyDCXWIXFLRFQKJL-SRABZTEZSA-N
MW367.47 g/mol
LogP1.87
Rot. Bonds5

About ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 10808987) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID10808987
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC=C[C@@H]1C[C@@H](O)[C@@H](C)[C@@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-5-14-11-16(20)13(4)17(18(21)24-6-2)19(14)25(22,23)15-9-7-12(3)8-10-15/h5,7-10,13-14,16-17,20H,1,6,11H2,2-4H3/t13-,14-,16-,17+/m1/s1
InChIKeyDCXWIXFLRFQKJL-SRABZTEZSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10544922
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 11304730
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 10808987) is ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is C=C[C@@H]1C[C@@H](O)[C@@H](C)[C@@H](C(=O)OCC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is DCXWIXFLRFQKJL-SRABZTEZSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-5-14-11-16(20)13(4)17(18(21)24-6-2)19(14)25(22,23)15-9-7-12(3)8-10-15/h5,7-10,13-14,16-17,20H,1,6,11H2,2-4H3/t13-,14-,16-,17+/m1/s1.
What are the key properties of ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 10808987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).