(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione

C13H15NO4 — CID 44614135

IUPAC(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione
SMILESCN1C(=O)[C@@](C)(O)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyLSHJERGXDDEZAD-GWCFXTLKSA-N
MW249.27 g/mol
LogP0.10
Rot. Bonds2

About (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione

(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione (PubChem CID 44614135) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione
PubChem CID44614135
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione
SMILESCN1C(=O)[C@@](C)(O)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyLSHJERGXDDEZAD-GWCFXTLKSA-N
XLogP0.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione?
The IUPAC name of (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione (CID 44614135) is (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione.
What is the SMILES notation for (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione?
The canonical SMILES for (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione is CN1C(=O)[C@@](C)(O)C(=O)[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione?
The InChIKey is LSHJERGXDDEZAD-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione?
(3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione has a molecular weight of 249.27 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione is sourced from PubChem (CID 44614135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).