(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione

C15H19NO3 — CID 59335334

IUPAC(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCc1ccc([C@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-9(2)8-12-13(15(18)16(19)14(12)17)11-6-4-10(3)5-7-11/h4-7,9,12-13,19H,8H2,1-3H3/t12-,13-/m1/s1
InChIKeyVRYOGIBBDDKQJB-CHWSQXEVSA-N
MW261.32 g/mol
LogP2.50
Rot. Bonds3

About (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione

(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione (PubChem CID 59335334) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
PubChem CID59335334
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCc1ccc([C@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-9(2)8-12-13(15(18)16(19)14(12)17)11-6-4-10(3)5-7-11/h4-7,9,12-13,19H,8H2,1-3H3/t12-,13-/m1/s1
InChIKeyVRYOGIBBDDKQJB-CHWSQXEVSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione (CID 59335334) is (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione is Cc1ccc([C@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1.
What is the InChIKey of (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The InChIKey is VRYOGIBBDDKQJB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9(2)8-12-13(15(18)16(19)14(12)17)11-6-4-10(3)5-7-11/h4-7,9,12-13,19H,8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione?
(3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-hydroxy-3-(4-methylphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59335334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).