3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one

C12H20BrNO — CID 79350617

IUPAC3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one
SMILESCC1(C)C(N2CCCC(Br)C2=O)C1(C)C
InChIInChI=1S/C12H20BrNO/c1-11(2)10(12(11,3)4)14-7-5-6-8(13)9(14)15/h8,10H,5-7H2,1-4H3
InChIKeyZWQPWBAXLAMEFL-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.81
Rot. Bonds1

About 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one

3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one (PubChem CID 79350617) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one
PubChem CID79350617
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one
SMILESCC1(C)C(N2CCCC(Br)C2=O)C1(C)C
InChIInChI=1S/C12H20BrNO/c1-11(2)10(12(11,3)4)14-7-5-6-8(13)9(14)15/h8,10H,5-7H2,1-4H3
InChIKeyZWQPWBAXLAMEFL-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one?
The IUPAC name of 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one (CID 79350617) is 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one?
The canonical SMILES for 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one is CC1(C)C(N2CCCC(Br)C2=O)C1(C)C.
What is the InChIKey of 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one?
The InChIKey is ZWQPWBAXLAMEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c1-11(2)10(12(11,3)4)14-7-5-6-8(13)9(14)15/h8,10H,5-7H2,1-4H3.
What are the key properties of 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one?
3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one has a molecular weight of 274.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one is sourced from PubChem (CID 79350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).