3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione

C12H21N3O3 — CID 66074617

IUPAC3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
SMILESCC(C)NCCC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C12H21N3O3/c1-8(2)13-6-5-10(17)15-7-9(16)14-11(18)12(15,3)4/h8,13H,5-7H2,1-4H3,(H,14,16,18)
InChIKeyALRXYQGHCKVAEK-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.36
Rot. Bonds4

About 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione

3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione (PubChem CID 66074617) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
PubChem CID66074617
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
SMILESCC(C)NCCC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C12H21N3O3/c1-8(2)13-6-5-10(17)15-7-9(16)14-11(18)12(15,3)4/h8,13H,5-7H2,1-4H3,(H,14,16,18)
InChIKeyALRXYQGHCKVAEK-UHFFFAOYSA-N
XLogP-0.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.36
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 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione (CID 66074617) is 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione is CC(C)NCCC(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione?
The InChIKey is ALRXYQGHCKVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)13-6-5-10(17)15-7-9(16)14-11(18)12(15,3)4/h8,13H,5-7H2,1-4H3,(H,14,16,18).
What are the key properties of 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione?
3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione has a molecular weight of 255.32 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).