(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione

C25H39NO3 — CID 166439079

IUPAC(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)22-19-24(28)26(25(22)29)20-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,2-11,15,18-20H2,1H3/t22-,23+/m0/s1
InChIKeyKVUFAHYDAGMWAH-XZOQPEGZSA-N
MW401.59 g/mol
LogP5.62
Rot. Bonds15

About (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione

(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione (PubChem CID 166439079) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione
PubChem CID166439079
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)22-19-24(28)26(25(22)29)20-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,2-11,15,18-20H2,1H3/t22-,23+/m0/s1
InChIKeyKVUFAHYDAGMWAH-XZOQPEGZSA-N
XLogP5.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-3-(oxolan-2-yl)pyrrolidine-2,5-dione
CID 3128935
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
5-Oxo-2-phenyl-1-propylpyrrolidine-3-carboxylic acid
CID 53214367
3-(Hydroxymethyl)-1-methyl-3-phenylpyrrolidine-2,5-dione
CID 54524291
(3S,4S)-1-benzyl-3-[(S)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
CID 135009183
(3S)-1-benzyl-3-[(1R)-1-hydroxyethyl]pyrrolidin-2-one
CID 10889408
(R)-1-benzyl-3-((S)-1-hydroxy-3-methylbutyl)pyrrolidin-2-one
CID 59536630
(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one
CID 91250996
(5R)-3-hydroxy-1-methyl-5-phenylpyrrolidin-2-one
CID 389093
1-Benzyl-3-[cyclohexyl(hydroxy)methyl]piperidin-2-one
CID 76308777
1-Benzyl-3-(1-hydroxyheptyl)piperidin-2-one
CID 76312467

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione (CID 166439079) is (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione is CCCCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione?
The InChIKey is KVUFAHYDAGMWAH-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)22-19-24(28)26(25(22)29)20-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,2-11,15,18-20H2,1H3/t22-,23+/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione has a molecular weight of 401.59 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1R)-1-hydroxytetradecyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).