(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione

C19H25NO4 — CID 10314642

IUPAC(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)=CCOc1ccc([C@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyZZKUVVFNFOKVQE-IAGOWNOFSA-N
MW331.41 g/mol
LogP3.54
Rot. Bonds6

About (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione

(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione (PubChem CID 10314642) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione
PubChem CID10314642
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)=CCOc1ccc([C@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyZZKUVVFNFOKVQE-IAGOWNOFSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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CID 3100539
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CID 3112940
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CID 129232
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione (CID 10314642) is (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione is CC(C)=CCOc1ccc([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-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione?
The InChIKey is ZZKUVVFNFOKVQE-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione?
(3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione has a molecular weight of 331.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 10314642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).