(3S)-1-butyl-3-methylpyrrolidine-2,5-dione

C9H15NO2 — CID 98085422

IUPAC(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)C[C@H](C)C1=O
InChIInChI=1S/C9H15NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyMAXADQYJXGNHJC-ZETCQYMHSA-N
MW169.22 g/mol
LogP1.18
Rot. Bonds3

About (3S)-1-butyl-3-methylpyrrolidine-2,5-dione

(3S)-1-butyl-3-methylpyrrolidine-2,5-dione (PubChem CID 98085422) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S)-1-butyl-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
PubChem CID98085422
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)C[C@H](C)C1=O
InChIInChI=1S/C9H15NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyMAXADQYJXGNHJC-ZETCQYMHSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-butyl-3-methylpyrrolidine-2,5-dione 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 (3S)-1-butyl-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-methylpyrrolidine-2,5-dione (CID 98085422) is (3S)-1-butyl-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-methylpyrrolidine-2,5-dione is CCCCN1C(=O)C[C@H](C)C1=O.
What is the InChIKey of (3S)-1-butyl-3-methylpyrrolidine-2,5-dione?
The InChIKey is MAXADQYJXGNHJC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-10-8(11)6-7(2)9(10)12/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-1-butyl-3-methylpyrrolidine-2,5-dione?
(3S)-1-butyl-3-methylpyrrolidine-2,5-dione has a molecular weight of 169.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 98085422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).