4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione

C13H19N3O4 — CID 114946291

IUPAC4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C2OCCC2C1(N)C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H19N3O4/c1-12(2)10-7(3-4-20-10)13(12,14)11(19)16-5-8(17)15-9(18)6-16/h7,10H,3-6,14H2,1-2H3,(H,15,17,18)
InChIKeyXPWNMEKBAFCRLP-UHFFFAOYSA-N
MW281.31 g/mol
LogP-1.39
Rot. Bonds1

About 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione

4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione (PubChem CID 114946291) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione
PubChem CID114946291
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C2OCCC2C1(N)C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H19N3O4/c1-12(2)10-7(3-4-20-10)13(12,14)11(19)16-5-8(17)15-9(18)6-16/h7,10H,3-6,14H2,1-2H3,(H,15,17,18)
InChIKeyXPWNMEKBAFCRLP-UHFFFAOYSA-N
XLogP-1.39
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione?
The IUPAC name of 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione (CID 114946291) is 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione is CC1(C)C2OCCC2C1(N)C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione?
The InChIKey is XPWNMEKBAFCRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-12(2)10-7(3-4-20-10)13(12,14)11(19)16-5-8(17)15-9(18)6-16/h7,10H,3-6,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione?
4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione has a molecular weight of 281.31 g/mol, XLogP of -1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 114946291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).