1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione

C16H21NO3 — CID 75521813

IUPAC1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)CCc2ccccc2)C(=O)C1C
InChIInChI=1S/C16H21NO3/c1-11-12(2)16(20)17(15(11)19)10-14(18)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,18H,8-10H2,1-2H3
InChIKeyKKTZNWGZYWTPBD-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.62
Rot. Bonds5

About 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione

1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 75521813) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID75521813
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)CCc2ccccc2)C(=O)C1C
InChIInChI=1S/C16H21NO3/c1-11-12(2)16(20)17(15(11)19)10-14(18)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,18H,8-10H2,1-2H3
InChIKeyKKTZNWGZYWTPBD-UHFFFAOYSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99822118
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
4-phenyl-1-piperidin-1-ylbutan-2-ol
CID 57323966
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
1-phenylheptan-3-ol
CID 10420110
(3R)-1-phenyl-5-trimethylsilylpentan-3-ol
CID 11601130
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
(2S)-2-hydroxy-2-[1-[(2R)-2-hydroxy-4-phenylbutyl]piperidin-4-yl]acetamide
CID 129489903
4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 143402498

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione (CID 75521813) is 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CC(O)CCc2ccccc2)C(=O)C1C.
What is the InChIKey of 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is KKTZNWGZYWTPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-12(2)16(20)17(15(11)19)10-14(18)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,18H,8-10H2,1-2H3.
What are the key properties of 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione?
1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-phenylbutyl)-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 75521813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).