(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride

C11H16ClF3N2O3 — CID 162327213

IUPAC(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride
SMILESCC(C(N)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F.Cl
InChIInChI=1S/C11H15F3N2O3.ClH/c1-4-6(10(19)16(3)9(4)18)8(17)7(15)5(2)11(12,13)14;/h4-7H,15H2,1-3H3;1H/t4-,5?,6+,7?;/m0./s1
InChIKeyBDBFECJPWDXBRU-KCICFFMXSA-N
MW316.71 g/mol
LogP0.75
Rot. Bonds3

About (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride

(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride (PubChem CID 162327213) has the molecular formula C11H16ClF3N2O3 and a molecular weight of 316.71 g/mol. Its IUPAC name is (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride
PubChem CID162327213
Molecular FormulaC11H16ClF3N2O3
Molecular Weight316.71 g/mol
Exact Mass316.08
IUPAC Name(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride
SMILESCC(C(N)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F.Cl
InChIInChI=1S/C11H15F3N2O3.ClH/c1-4-6(10(19)16(3)9(4)18)8(17)7(15)5(2)11(12,13)14;/h4-7H,15H2,1-3H3;1H/t4-,5?,6+,7?;/m0./s1
InChIKeyBDBFECJPWDXBRU-KCICFFMXSA-N
XLogP0.75
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride (CID 162327213) is (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride is CC(C(N)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F.Cl.
What is the InChIKey of (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride?
The InChIKey is BDBFECJPWDXBRU-KCICFFMXSA-N. The full InChI is InChI=1S/C11H15F3N2O3.ClH/c1-4-6(10(19)16(3)9(4)18)8(17)7(15)5(2)11(12,13)14;/h4-7H,15H2,1-3H3;1H/t4-,5?,6+,7?;/m0./s1.
What are the key properties of (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride?
(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride has a molecular weight of 316.71 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 162327213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).