(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one

C15H17NO3 — CID 54693613

IUPAC(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one
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/h4-8,12,18H,3,9H2,1-2H3/t12-/m0/s1
InChIKeyNQJRAQTUXYSNDD-LBPRGKRZSA-N
MW259.30 g/mol
LogP1.86
Rot. Bonds4

About (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one

(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one (PubChem CID 54693613) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one
PubChem CID54693613
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one
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/h4-8,12,18H,3,9H2,1-2H3/t12-/m0/s1
InChIKeyNQJRAQTUXYSNDD-LBPRGKRZSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one (CID 54693613) is (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one is CCN1C(=O)C(C(C)=O)=C(O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is NQJRAQTUXYSNDD-LBPRGKRZSA-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/h4-8,12,18H,3,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one?
(2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 259.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-benzyl-1-ethyl-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 54693613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).