4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one

C26H32N2O7S — CID 68848130

IUPAC4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
SMILESCOC(C[C@@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C26H32N2O7S/c1-18-8-12-23(13-9-18)36(32,33)27-16-22(29)11-10-20(27)15-24(34-2)25(30)28-21(17-35-26(28)31)14-19-6-4-3-5-7-19/h3-9,12-13,20-22,24,29H,10-11,14-17H2,1-2H3/t20-,21?,22+,24?/m0/s1
InChIKeyLAISBEOFJKQWSO-SFBGMRDWSA-N
MW516.62 g/mol
LogP2.50
Rot. Bonds8

About 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one (PubChem CID 68848130) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
PubChem CID68848130
Molecular FormulaC26H32N2O7S
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Name4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
SMILESCOC(C[C@@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C26H32N2O7S/c1-18-8-12-23(13-9-18)36(32,33)27-16-22(29)11-10-20(27)15-24(34-2)25(30)28-21(17-35-26(28)31)14-19-6-4-3-5-7-19/h3-9,12-13,20-22,24,29H,10-11,14-17H2,1-2H3/t20-,21?,22+,24?/m0/s1
InChIKeyLAISBEOFJKQWSO-SFBGMRDWSA-N
XLogP2.50
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-1-oxopentane-2-sulfonyl chloride
CID 87873148
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one (CID 68848130) is 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one is COC(C[C@@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LAISBEOFJKQWSO-SFBGMRDWSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-18-8-12-23(13-9-18)36(32,33)27-16-22(29)11-10-20(27)15-24(34-2)25(30)28-21(17-35-26(28)31)14-19-6-4-3-5-7-19/h3-9,12-13,20-22,24,29H,10-11,14-17H2,1-2H3/t20-,21?,22+,24?/m0/s1.
What are the key properties of 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 516.62 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68848130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).