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

C23H33NO3 — CID 54693628

IUPAC(2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCCCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-13-16-24-20(17-19-14-11-10-12-15-19)22(26)21(18(2)25)23(24)27/h10-12,14-15,20,26H,3-9,13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyAMEFWYXOKPYELI-FQEVSTJZSA-N
MW371.52 g/mol
LogP4.98
Rot. Bonds12

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

(2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one (PubChem CID 54693628) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one
PubChem CID54693628
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCCCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-13-16-24-20(17-19-14-11-10-12-15-19)22(26)21(18(2)25)23(24)27/h10-12,14-15,20,26H,3-9,13,16-17H2,1-2H3/t20-/m0/s1
InChIKeyAMEFWYXOKPYELI-FQEVSTJZSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-decyl-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one (CID 54693628) is (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one is CCCCCCCCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is AMEFWYXOKPYELI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33NO3/c1-3-4-5-6-7-8-9-13-16-24-20(17-19-14-11-10-12-15-19)22(26)21(18(2)25)23(24)27/h10-12,14-15,20,26H,3-9,13,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one?
(2S)-4-acetyl-2-benzyl-1-decyl-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 371.52 g/mol, XLogP of 4.98, 12 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-decyl-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 54693628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).