4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione

C11H19N3O3 — CID 80545098

IUPAC4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC(CCN)C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H19N3O3/c1-7(4-5-12)9(16)14-6-8(15)13-10(17)11(14,2)3/h7H,4-6,12H2,1-3H3,(H,13,15,17)
InChIKeyKKHWTNCVYQPNAW-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.77
Rot. Bonds3

About 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione

4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 80545098) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID80545098
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC(CCN)C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H19N3O3/c1-7(4-5-12)9(16)14-6-8(15)13-10(17)11(14,2)3/h7H,4-6,12H2,1-3H3,(H,13,15,17)
InChIKeyKKHWTNCVYQPNAW-UHFFFAOYSA-N
XLogP-0.77
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione (CID 80545098) is 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione is CC(CCN)C(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is KKHWTNCVYQPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(4-5-12)9(16)14-6-8(15)13-10(17)11(14,2)3/h7H,4-6,12H2,1-3H3,(H,13,15,17).
What are the key properties of 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 241.29 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 80545098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).