(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

C14H23NO3 — CID 54693635

IUPAC(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1CC(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-7-15-11(8-9(2)3)13(17)12(10(4)16)14(15)18/h9,11,17H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyDVGFHNUFELCCNI-NSHDSACASA-N
MW253.34 g/mol
LogP2.44
Rot. Bonds6

About (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 54693635) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
PubChem CID54693635
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1CC(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-7-15-11(8-9(2)3)13(17)12(10(4)16)14(15)18/h9,11,17H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyDVGFHNUFELCCNI-NSHDSACASA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (CID 54693635) is (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(C(C)=O)=C(O)[C@@H]1CC(C)C.
What is the InChIKey of (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is DVGFHNUFELCCNI-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-15-11(8-9(2)3)13(17)12(10(4)16)14(15)18/h9,11,17H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
(2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 253.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-1-butyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 54693635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).