4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione

C12H15NO5 — CID 54104285

IUPAC4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione
SMILESCC1C(=O)CC(CC2CC(=O)NC(=O)C2)OC1=O
InChIInChI=1S/C12H15NO5/c1-6-9(14)5-8(18-12(6)17)2-7-3-10(15)13-11(16)4-7/h6-8H,2-5H2,1H3,(H,13,15,16)
InChIKeyNCQJQKZQGPVDCW-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.05
Rot. Bonds2

About 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione

4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione (PubChem CID 54104285) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione
PubChem CID54104285
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione
SMILESCC1C(=O)CC(CC2CC(=O)NC(=O)C2)OC1=O
InChIInChI=1S/C12H15NO5/c1-6-9(14)5-8(18-12(6)17)2-7-3-10(15)13-11(16)4-7/h6-8H,2-5H2,1H3,(H,13,15,16)
InChIKeyNCQJQKZQGPVDCW-UHFFFAOYSA-N
XLogP-0.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione?
The IUPAC name of 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione (CID 54104285) is 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione is CC1C(=O)CC(CC2CC(=O)NC(=O)C2)OC1=O.
What is the InChIKey of 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione?
The InChIKey is NCQJQKZQGPVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-9(14)5-8(18-12(6)17)2-7-3-10(15)13-11(16)4-7/h6-8H,2-5H2,1H3,(H,13,15,16).
What are the key properties of 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione?
4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione has a molecular weight of 253.25 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4,6-dioxooxan-2-yl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 54104285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).