2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one

C11H20BrNO — CID 104967100

IUPAC2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-8(2)6-5-7-9(13)3/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyFKQPFUUAHIIHTN-ULKQDVFKSA-N
MW262.19 g/mol
LogP2.95
Rot. Bonds2

About 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one

2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one (PubChem CID 104967100) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
PubChem CID104967100
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-8(2)6-5-7-9(13)3/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyFKQPFUUAHIIHTN-ULKQDVFKSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318
(2R)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentan-1-one
CID 103796395
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 100963841
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one
CID 62856002
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methoxypropan-1-one
CID 103715028
2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one
CID 142675199
(2R)-2-amino-1-(2,6-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928383
2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one (CID 104967100) is 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one is CCC(Br)C(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one?
The InChIKey is FKQPFUUAHIIHTN-ULKQDVFKSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-8(2)6-5-7-9(13)3/h8-10H,4-7H2,1-3H3/t8-,9+,10?.
What are the key properties of 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one?
2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 104967100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).