(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one

C10H18BrNO — CID 92857917

IUPAC(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one
SMILESCN1C(C)(C)CC(=O)[C@@H](Br)C1(C)C
InChIInChI=1S/C10H18BrNO/c1-9(2)6-7(13)8(11)10(3,4)12(9)5/h8H,6H2,1-5H3/t8-/m1/s1
InChIKeyRCNCVWBGGCFCNE-MRVPVSSYSA-N
MW248.16 g/mol
LogP2.21
Rot. Bonds

About (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one

(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one (PubChem CID 92857917) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one.

Molecular Properties

Compound Name(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one
PubChem CID92857917
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one
SMILESCN1C(C)(C)CC(=O)[C@@H](Br)C1(C)C
InChIInChI=1S/C10H18BrNO/c1-9(2)6-7(13)8(11)10(3,4)12(9)5/h8H,6H2,1-5H3/t8-/m1/s1
InChIKeyRCNCVWBGGCFCNE-MRVPVSSYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one?
The IUPAC name of (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one (CID 92857917) is (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one.
What is the SMILES notation for (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one?
The canonical SMILES for (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one is CN1C(C)(C)CC(=O)[C@@H](Br)C1(C)C.
What is the InChIKey of (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one?
The InChIKey is RCNCVWBGGCFCNE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-9(2)6-7(13)8(11)10(3,4)12(9)5/h8H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one?
(3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one has a molecular weight of 248.16 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1,2,2,6,6-pentamethylpiperidin-4-one is sourced from PubChem (CID 92857917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).