1-tert-butylpiperidine-2,4-dione

C9H15NO2 — CID 53416068

IUPAC1-tert-butylpiperidine-2,4-dione
SMILESCC(C)(C)N1CCC(=O)CC1=O
InChIInChI=1S/C9H15NO2/c1-9(2,3)10-5-4-7(11)6-8(10)12/h4-6H2,1-3H3
InChIKeyAULPPKYDOKRGAY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.98
Rot. Bonds

About 1-tert-butylpiperidine-2,4-dione

1-tert-butylpiperidine-2,4-dione (PubChem CID 53416068) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-tert-butylpiperidine-2,4-dione.

Molecular Properties

Compound Name1-tert-butylpiperidine-2,4-dione
PubChem CID53416068
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-tert-butylpiperidine-2,4-dione
SMILESCC(C)(C)N1CCC(=O)CC1=O
InChIInChI=1S/C9H15NO2/c1-9(2,3)10-5-4-7(11)6-8(10)12/h4-6H2,1-3H3
InChIKeyAULPPKYDOKRGAY-UHFFFAOYSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperidine-2,4-dione?
The IUPAC name of 1-tert-butylpiperidine-2,4-dione (CID 53416068) is 1-tert-butylpiperidine-2,4-dione.
What is the SMILES notation for 1-tert-butylpiperidine-2,4-dione?
The canonical SMILES for 1-tert-butylpiperidine-2,4-dione is CC(C)(C)N1CCC(=O)CC1=O.
What is the InChIKey of 1-tert-butylpiperidine-2,4-dione?
The InChIKey is AULPPKYDOKRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,3)10-5-4-7(11)6-8(10)12/h4-6H2,1-3H3.
What are the key properties of 1-tert-butylpiperidine-2,4-dione?
1-tert-butylpiperidine-2,4-dione has a molecular weight of 169.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperidine-2,4-dione is sourced from PubChem (CID 53416068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).