3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one

C14H25BrN2O — CID 123347822

IUPAC3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one
SMILESCC(C)(C)C1(Br)CCCN(C2CCNCC2)C1=O
InChIInChI=1S/C14H25BrN2O/c1-13(2,3)14(15)7-4-10-17(12(14)18)11-5-8-16-9-6-11/h11,16H,4-10H2,1-3H3
InChIKeyBDEUBYNFSLXSGM-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.54
Rot. Bonds1

About 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one

3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one (PubChem CID 123347822) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one.

Molecular Properties

Compound Name3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one
PubChem CID123347822
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one
SMILESCC(C)(C)C1(Br)CCCN(C2CCNCC2)C1=O
InChIInChI=1S/C14H25BrN2O/c1-13(2,3)14(15)7-4-10-17(12(14)18)11-5-8-16-9-6-11/h11,16H,4-10H2,1-3H3
InChIKeyBDEUBYNFSLXSGM-UHFFFAOYSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one?
The IUPAC name of 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one (CID 123347822) is 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one.
What is the SMILES notation for 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one?
The canonical SMILES for 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one is CC(C)(C)C1(Br)CCCN(C2CCNCC2)C1=O.
What is the InChIKey of 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one?
The InChIKey is BDEUBYNFSLXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-13(2,3)14(15)7-4-10-17(12(14)18)11-5-8-16-9-6-11/h11,16H,4-10H2,1-3H3.
What are the key properties of 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one?
3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one has a molecular weight of 317.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-tert-butyl-1-piperidin-4-ylpiperidin-2-one is sourced from PubChem (CID 123347822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).