(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione

C13H20N2O3 — CID 59681960

IUPAC(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)NC(=O)[C@H]1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C13H20N2O3/c1-7-9(13(18)15-12(7)17)11(16)10(14)8-5-3-2-4-6-8/h7-10H,2-6,14H2,1H3,(H,15,17,18)/t7-,9+,10-/m0/s1
InChIKeyWJIQHQBBPWFKOD-SFGNSQDASA-N
MW252.31 g/mol
LogP0.37
Rot. Bonds3

About (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione

(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione (PubChem CID 59681960) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione
PubChem CID59681960
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1C(=O)NC(=O)[C@H]1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C13H20N2O3/c1-7-9(13(18)15-12(7)17)11(16)10(14)8-5-3-2-4-6-8/h7-10H,2-6,14H2,1H3,(H,15,17,18)/t7-,9+,10-/m0/s1
InChIKeyWJIQHQBBPWFKOD-SFGNSQDASA-N
XLogP0.37
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-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 (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione (CID 59681960) is (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione is C[C@@H]1C(=O)NC(=O)[C@H]1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione?
The InChIKey is WJIQHQBBPWFKOD-SFGNSQDASA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-9(13(18)15-12(7)17)11(16)10(14)8-5-3-2-4-6-8/h7-10H,2-6,14H2,1H3,(H,15,17,18)/t7-,9+,10-/m0/s1.
What are the key properties of (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione?
(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione has a molecular weight of 252.31 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 59681960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).