(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione

C14H17NO3 — CID 101392565

IUPAC(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCC[C@H](O)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H17NO3/c1-2-6-12(16)11-9-13(17)15(14(11)18)10-7-4-3-5-8-10/h3-5,7-8,11-12,16H,2,6,9H2,1H3/t11-,12-/m0/s1
InChIKeyXZFZYPSLFXYSPA-RYUDHWBXSA-N
MW247.29 g/mol
LogP1.73
Rot. Bonds4

About (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione

(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 101392565) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID101392565
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione
SMILESCCC[C@H](O)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H17NO3/c1-2-6-12(16)11-9-13(17)15(14(11)18)10-7-4-3-5-8-10/h3-5,7-8,11-12,16H,2,6,9H2,1H3/t11-,12-/m0/s1
InChIKeyXZFZYPSLFXYSPA-RYUDHWBXSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.73
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

3-pentan-2-yl-1-phenylpyrrolidine-2,5-dione
CID 122494983
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434877
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434876
1-phenyl-3-(propylamino)pyrrolidine-2,5-dione;hydrochloride
CID 53440488
3-propan-2-yl-1-(4-propylphenyl)pyrrolidine-2,5-dione
CID 71287959
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
CID 1250566
(3R)-1-(4-ethoxyphenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 774582
ethyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]propanoate
CID 61498380
1-(4-ethoxyphenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865903
1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione
CID 139259760
(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione (CID 101392565) is (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione is CCC[C@H](O)[C@@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is XZFZYPSLFXYSPA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-6-12(16)11-9-13(17)15(14(11)18)10-7-4-3-5-8-10/h3-5,7-8,11-12,16H,2,6,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione?
(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 247.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 101392565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).