(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C36H36N2O6 — CID 158427284

IUPAC(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1.CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO3.C18H17NO3/c2*1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3;2-11,14-15,17,21H,1H3/t14-,15-,16+,17+;14-,15-,17+/m11/s1
InChIKeyHBFFAQXBYSFVFV-IRGHKFOTSA-N
MW592.69 g/mol
LogP3.56
Rot. Bonds6

About (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 158427284) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID158427284
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1.CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO3.C18H17NO3/c2*1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3;2-11,14-15,17,21H,1H3/t14-,15-,16+,17+;14-,15-,17+/m11/s1
InChIKeyHBFFAQXBYSFVFV-IRGHKFOTSA-N
XLogP3.56
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one with MolForge

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Related Compounds

(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
CID 102576048
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
(4S,5S)-4-hydroxy-2-methyl-5-phenyl-1,2-oxazolidin-3-one
CID 131102376
(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 122155387
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 162977604
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879
[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
CID 6562139
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 158427284) is (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1.CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is HBFFAQXBYSFVFV-IRGHKFOTSA-N. The full InChI is InChI=1S/C18H19NO3.C18H17NO3/c2*1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3;2-11,14-15,17,21H,1H3/t14-,15-,16+,17+;14-,15-,17+/m11/s1.
What are the key properties of (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 592.69 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-benzoyl-3-hydroxy-1-methyl-4-phenylpyrrolidin-2-one;(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 158427284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).