(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione

C15H17NO3 — CID 140533636

IUPAC(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
SMILESCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h4-8,12,17H,3,9H2,1-2H3/b13-10-/t12-/m0/s1
InChIKeyUBRQRYMCYPLHAA-IXJPEXDMSA-N
MW259.30 g/mol
LogP1.86
Rot. Bonds3

About (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione

(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione (PubChem CID 140533636) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
PubChem CID140533636
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
SMILESCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h4-8,12,17H,3,9H2,1-2H3/b13-10-/t12-/m0/s1
InChIKeyUBRQRYMCYPLHAA-IXJPEXDMSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
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2-benzyl-1,3-ditert-butylimidazolidine-4,5-dione
CID 139184480
(3R)-3-benzyl-4-ethyl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 164699341
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
3-benzyl-6-tert-butyl-1-ethylpiperazine-2,5-dione
CID 64901185
1-acetyl-2-benzyl-4-hydroxy-2H-pyrrol-5-one
CID 134839700
4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one
CID 90829885
5-benzyl-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazolidine-2,4-dione
CID 119035519
ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
CID 10617632
5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione
CID 123782083
5-amino-4-benzyl-3-(2-methylpropyl)-4H-imidazol-2-one
CID 79961437

Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione?
The IUPAC name of (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione (CID 140533636) is (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione?
The canonical SMILES for (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione is CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione?
The InChIKey is UBRQRYMCYPLHAA-IXJPEXDMSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h4-8,12,17H,3,9H2,1-2H3/b13-10-/t12-/m0/s1.
What are the key properties of (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione?
(3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione has a molecular weight of 259.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-5-benzyl-1-ethyl-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione is sourced from PubChem (CID 140533636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).