3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one

C12H23NO — CID 134957674

IUPAC3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one
SMILESC[C@H]1CCC[C@@H](CC(=O)C(C)(C)C)N1
InChIInChI=1S/C12H23NO/c1-9-6-5-7-10(13-9)8-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQVILMMPDSGRAQU-UWVGGRQHSA-N
MW197.32 g/mol
LogP2.52
Rot. Bonds2

About 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one

3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one (PubChem CID 134957674) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one
PubChem CID134957674
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one
SMILESC[C@H]1CCC[C@@H](CC(=O)C(C)(C)C)N1
InChIInChI=1S/C12H23NO/c1-9-6-5-7-10(13-9)8-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQVILMMPDSGRAQU-UWVGGRQHSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one (CID 134957674) is 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one is C[C@H]1CCC[C@@H](CC(=O)C(C)(C)C)N1.
What is the InChIKey of 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one?
The InChIKey is QVILMMPDSGRAQU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO/c1-9-6-5-7-10(13-9)8-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one?
3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S,6S)-6-methylpiperidin-2-yl]butan-2-one is sourced from PubChem (CID 134957674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).