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

C17H23NO3 — CID 166439434

IUPAC(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione
SMILESCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23NO3/c1-2-3-5-10-15(19)14-11-16(20)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14-15,19H,2-3,5,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyDYYLSICVVOETNM-LSDHHAIUSA-N
MW289.37 g/mol
LogP2.50
Rot. Bonds7

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

(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione (PubChem CID 166439434) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione
PubChem CID166439434
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione
SMILESCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23NO3/c1-2-3-5-10-15(19)14-11-16(20)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14-15,19H,2-3,5,10-12H2,1H3/t14-,15+/m0/s1
InChIKeyDYYLSICVVOETNM-LSDHHAIUSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.50
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione (CID 166439434) is (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione is CCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione?
The InChIKey is DYYLSICVVOETNM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-5-10-15(19)14-11-16(20)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14-15,19H,2-3,5,10-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-[(1R)-1-hydroxyhexyl]pyrrolidine-2,5-dione has a molecular weight of 289.37 g/mol, XLogP of 2.50, 7 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-hydroxyhexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166439434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).