3-methylpentan-3-yl piperidine-4-carboperoxoate

C12H23NO3 — CID 20594902

IUPAC3-methylpentan-3-yl piperidine-4-carboperoxoate
SMILESCCC(C)(CC)OOC(=O)C1CCNCC1
InChIInChI=1S/C12H23NO3/c1-4-12(3,5-2)16-15-11(14)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3
InChIKeyRFITUZMWUXDSSZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds5

About 3-methylpentan-3-yl piperidine-4-carboperoxoate

3-methylpentan-3-yl piperidine-4-carboperoxoate (PubChem CID 20594902) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methylpentan-3-yl piperidine-4-carboperoxoate.

Molecular Properties

Compound Name3-methylpentan-3-yl piperidine-4-carboperoxoate
PubChem CID20594902
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-methylpentan-3-yl piperidine-4-carboperoxoate
SMILESCCC(C)(CC)OOC(=O)C1CCNCC1
InChIInChI=1S/C12H23NO3/c1-4-12(3,5-2)16-15-11(14)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3
InChIKeyRFITUZMWUXDSSZ-UHFFFAOYSA-N
XLogP2.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl piperidine-4-carboperoxoate?
The IUPAC name of 3-methylpentan-3-yl piperidine-4-carboperoxoate (CID 20594902) is 3-methylpentan-3-yl piperidine-4-carboperoxoate.
What is the SMILES notation for 3-methylpentan-3-yl piperidine-4-carboperoxoate?
The canonical SMILES for 3-methylpentan-3-yl piperidine-4-carboperoxoate is CCC(C)(CC)OOC(=O)C1CCNCC1.
What is the InChIKey of 3-methylpentan-3-yl piperidine-4-carboperoxoate?
The InChIKey is RFITUZMWUXDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-12(3,5-2)16-15-11(14)10-6-8-13-9-7-10/h10,13H,4-9H2,1-3H3.
What are the key properties of 3-methylpentan-3-yl piperidine-4-carboperoxoate?
3-methylpentan-3-yl piperidine-4-carboperoxoate has a molecular weight of 229.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl piperidine-4-carboperoxoate is sourced from PubChem (CID 20594902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).