(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one

C20H19NO3 — CID 54693632

IUPAC(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H19NO3/c1-14(22)18-19(23)17(12-15-8-4-2-5-9-15)21(20(18)24)13-16-10-6-3-7-11-16/h2-11,17,23H,12-13H2,1H3/t17-/m0/s1
InChIKeyZPIQMIXIURFVPD-KRWDZBQOSA-N
MW321.38 g/mol
LogP3.04
Rot. Bonds5

About (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one

(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one (PubChem CID 54693632) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
PubChem CID54693632
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H19NO3/c1-14(22)18-19(23)17(12-15-8-4-2-5-9-15)21(20(18)24)13-16-10-6-3-7-11-16/h2-11,17,23H,12-13H2,1H3/t17-/m0/s1
InChIKeyZPIQMIXIURFVPD-KRWDZBQOSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.04
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-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one (CID 54693632) is (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is ZPIQMIXIURFVPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14(22)18-19(23)17(12-15-8-4-2-5-9-15)21(20(18)24)13-16-10-6-3-7-11-16/h2-11,17,23H,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one?
(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 321.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 54693632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).