(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione

C16H21NO2 — CID 86575921

IUPAC(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(CCCCc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t12-,13+
InChIKeyPVPOPYHYAUHAAI-BETUJISGSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds5

About (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione

(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione (PubChem CID 86575921) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
PubChem CID86575921
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)N(CCCCc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t12-,13+
InChIKeyPVPOPYHYAUHAAI-BETUJISGSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione (CID 86575921) is (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione is C[C@@H]1C(=O)N(CCCCc2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
The InChIKey is PVPOPYHYAUHAAI-BETUJISGSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-13(2)16(19)17(15(12)18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t12-,13+.
What are the key properties of (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione?
(3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dimethyl-1-(4-phenylbutyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 86575921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).